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CAS 104291-17-0 2-AMINO-4-CHLORO-7-(BETA-D-2-DEOXYRIBOFURANOSYL)PYRROLO-[2,3-D]PYRIMIDINE molecular structure lightbox
CAS RN: 104291-17-0

2-AMINO-4-CHLORO-7-(BETA-D-2-DEOXYRIBOFURANOSYL)PYRROLO-[2,3-D]PYRIMIDINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250926 50mg / 100mg / 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS104291-17-0
  • Purity/Analytical Methods: >99.0%
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104291-17-0 / (2R,3S,5S)-5-(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol

7-Deaza-4-Cl-2'-dG | 2-AMINO-4-CHLORO-7-(BETA-D-2-DEOXYRIBOFURANOSYL)PYRROLO-[2,3-D]PYRIMIDINE | (2R,3S,5R)-5-{2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-(hydroxymethyl)oxolan-3-ol

Standard CAS: 104291-17-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104291-17-0
Multi CAS
Yes
Molecular Formula
C11H13ClN4O3
Molecular Weight
284.700000
Exact Mass
284.067618
SMILES
C1[C@@H]([C@H](O[C@@H]1N2C=CC3=C2N=C(N=C3Cl)N)CO)O
InChI
InChI=1S/C11H13ClN4O3/c12-9-5-1-2-16(10(5)15-11(13)14-9)8-3-6(18)7(4-17)19-8/h1-2,6-8,17-18H,3-4H2,(H2,13,14,15)/t6-,7+,8-/m0/s1
InChIKey
BZICGWWJWKJNCN-RNJXMRFFSA-N
Synonyms
7-Deaza-4-Cl-2'-dG 2-AMINO-4-CHLORO-7-(BETA-D-2-DEOXYRIBOFURANOSYL)PYRROLO-[2,3-D]PYRIMIDINE (2R,3S,5R)-5-{2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-(hydroxymethyl)oxolan-3-ol

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
3
Molar refractivity
68.57
TPSA
106.42

LogP / Solubility

WLOGP
0.31
MLOGP
0.28
XLogP3
0.6
Consensus LogP
0.4
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.01
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-4.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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