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CAS 17094-01-8 L-SEPIAPTERIN molecular structure lightbox
CAS RN: 17094-01-8

L-SEPIAPTERIN

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251006 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS17094-01-8
  • Purity/Analytical Methods: >99.0%
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17094-01-8 / 2-amino-6-[(2S)-2-hydroxypropanoyl]-7,8-dihydro-3H-pteridin-4-one

Standard CAS: 17094-01-8 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
17094-01-8
Multi CAS
No
Molecular Formula
C9H11N5O3
Molecular Weight
237.220000
Exact Mass
237.086189
SMILES
C[C@@H](C(=O)C1=NC2=C(NC1)N=C(NC2=O)N)O
InChI
InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-/m0/s1
InChIKey
VPVOXUSPXFPWBN-VKHMYHEASA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
4
Molar refractivity
61.54
TPSA
133.46

LogP / Solubility

WLOGP
-1.2
MLOGP
-1.05
XLogP3
-2
Consensus LogP
-1.42
Log S (ESOL)
-0.68
Class (ESOL)
Very soluble
Log S (Ali)
-0.64
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.45
Class (SILICOS-IT)
Very 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)
-5.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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