(1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-chloro-3-hydroxypropan-2-yl]oxypropan-2-ol

C11H16ClN5O3 — CID 121245886

IUPAC(1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-chloro-3-hydroxypropan-2-yl]oxypropan-2-ol
SMILESC[C@H](O)[C@@H](O[C@@H](CO)CCl)n1cnc2c(N)ncnc21
InChIInChI=1S/C11H16ClN5O3/c1-6(19)11(20-7(2-12)3-18)17-5-16-8-9(13)14-4-15-10(8)17/h4-7,11,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,7+,11+/m0/s1
InChIKeyRIXUXZAITLNDAW-MVKOHCKWSA-N
MW301.73 g/mol
LogP-0.10
Rot. Bonds6

About (1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-chloro-3-hydroxypropan-2-yl]oxypropan-2-ol

(1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-chloro-3-hydroxypropan-2-yl]oxypropan-2-ol (PubChem CID 121245886) has the molecular formula C11H16ClN5O3 and a molecular weight of 301.73 g/mol. Its IUPAC name is (1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-chloro-3-hydroxypropan-2-yl]oxypropan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-chloro-3-hydroxypropan-2-yl]oxypropan-2-ol
PubChem CID121245886
Molecular FormulaC11H16ClN5O3
Molecular Weight301.73 g/mol
Exact Mass301.09
IUPAC Name(1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-chloro-3-hydroxypropan-2-yl]oxypropan-2-ol
SMILESC[C@H](O)[C@@H](O[C@@H](CO)CCl)n1cnc2c(N)ncnc21
InChIInChI=1S/C11H16ClN5O3/c1-6(19)11(20-7(2-12)3-18)17-5-16-8-9(13)14-4-15-10(8)17/h4-7,11,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,7+,11+/m0/s1
InChIKeyRIXUXZAITLNDAW-MVKOHCKWSA-N
XLogP-0.10
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-dihydroxyphosphinothioyloxy-3-hydroxypropan-2-yl]oxypropan-2-ol
CID 130355888
[1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate
CID 175123312
2-[(6-aminopurin-9-yl)methoxy]-3-chloropropan-1-ol
CID 14410788
2-(6-aminopurin-9-yl)pentane-1,4-diol
CID 58657770
4-(6-aminopurin-9-yl)-2-methoxypentan-1-ol;(4-chlorophenyl)methanediol
CID 143411589
(2R)-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]butan-1-ol
CID 171447656
(2S,3S)-3-(6-aminopurin-9-yl)hexan-2-ol
CID 67145035
potassium 2-[1-(6-aminopurin-9-yl)-2-hydroxy-2-sulfoethoxy]-1,3-dihydroxypropane-1-sulfonic acid
CID 54611613
(2R,3R)-6-(6-aminopurin-9-yl)-2,3-dimethyloct-7-ene-1,4,5-triol
CID 155409113
4-amino-1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl]-1,3,5-triazin-2-one
CID 71250243
3-(6-aminopurin-9-yl)-4-(4-methylphenyl)butan-2-ol
CID 21460331
[[2-[1-(6-aminopurin-9-yl)ethoxy]-3-chloropropoxy]-hydroxyphosphoryl] dimethoxyphosphoryl methyl phosphate
CID 123181386

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-chloro-3-hydroxypropan-2-yl]oxypropan-2-ol?
The IUPAC name of (1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-chloro-3-hydroxypropan-2-yl]oxypropan-2-ol (CID 121245886) is (1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-chloro-3-hydroxypropan-2-yl]oxypropan-2-ol.
What is the SMILES notation for (1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-chloro-3-hydroxypropan-2-yl]oxypropan-2-ol?
The canonical SMILES for (1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-chloro-3-hydroxypropan-2-yl]oxypropan-2-ol is C[C@H](O)[C@@H](O[C@@H](CO)CCl)n1cnc2c(N)ncnc21.
What is the InChIKey of (1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-chloro-3-hydroxypropan-2-yl]oxypropan-2-ol?
The InChIKey is RIXUXZAITLNDAW-MVKOHCKWSA-N. The full InChI is InChI=1S/C11H16ClN5O3/c1-6(19)11(20-7(2-12)3-18)17-5-16-8-9(13)14-4-15-10(8)17/h4-7,11,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,7+,11+/m0/s1.
What are the key properties of (1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-chloro-3-hydroxypropan-2-yl]oxypropan-2-ol?
(1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-chloro-3-hydroxypropan-2-yl]oxypropan-2-ol has a molecular weight of 301.73 g/mol, XLogP of -0.10, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-chloro-3-hydroxypropan-2-yl]oxypropan-2-ol is sourced from PubChem (CID 121245886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).