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CAS 2508-80-7 1-(diaminomethylidene)-3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]urea molecular structure lightbox
CAS RN: 2508-80-7

1-(diaminomethylidene)-3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]urea

  • Product code: SSC-120619
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2508-80-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

2508-80-7 / 1-(diaminomethylidene)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]urea

Standard CAS: 2508-80-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2508-80-7
Multi CAS
No
Molecular Formula
C7H14N4O5
Molecular Weight
234.210000
Exact Mass
234.096420
SMILES
C([C@@H]1[C@H]([C@H]([C@@H](O1)NC(=O)N=C(N)N)O)O)O
InChI
InChI=1S/C7H14N4O5/c8-6(9)11-7(15)10-5-4(14)3(13)2(1-12)16-5/h2-5,12-14H,1H2,(H5,8,9,10,11,15)/t2-,3-,4-,5-/m1/s1
InChIKey
KSNSQOVBNYYHLW-TXICZTDVSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
6
Molar refractivity
52.1
TPSA
163.42

LogP / Solubility

WLOGP
-3.59
MLOGP
-3.16
XLogP3
-2.5
Consensus LogP
-3.08
Log S (ESOL)
1.1
Class (ESOL)
Highly soluble
Log S (Ali)
1.11
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.56
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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