(2S,3S,4S,5R)-2-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C12H16N4O5 — CID 171395803

IUPAC(2S,3S,4S,5R)-2-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1nc(N)nc2c1ccn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H16N4O5/c1-20-10-5-2-3-16(9(5)14-12(13)15-10)11-8(19)7(18)6(4-17)21-11/h2-3,6-8,11,17-19H,4H2,1H3,(H2,13,14,15)/t6-,7-,8+,11+/m1/s1
InChIKeyNVZVAEZSBCORRD-LEQIOUOKSA-N
MW296.28 g/mol
LogP-1.37
Rot. Bonds3

About (2S,3S,4S,5R)-2-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2S,3S,4S,5R)-2-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 171395803) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID171395803
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name(2S,3S,4S,5R)-2-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1nc(N)nc2c1ccn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H16N4O5/c1-20-10-5-2-3-16(9(5)14-12(13)15-10)11-8(19)7(18)6(4-17)21-11/h2-3,6-8,11,17-19H,4H2,1H3,(H2,13,14,15)/t6-,7-,8+,11+/m1/s1
InChIKeyNVZVAEZSBCORRD-LEQIOUOKSA-N
XLogP-1.37
TPSA135.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-1.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S,3S,4S,5R)-2-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,4R,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59824768
(2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 71171797
(3R,4S,5R)-2-(hydroxymethyl)-5-[4-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 86576506
[(1R,2R,4R,5S)-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 87571733
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 177297084
(2R,3R,4S,5R)-2-[2-amino-6-(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11702106
5-(2-amino-8-bromo-6-methoxypurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 123290665
(2R,4R,5R)-2-(2-amino-6-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 71313823
(2R,5R,6R)-2-(2-amino-6-methoxypurin-9-yl)-6-(hydroxymethyl)oxane-3,5-diol
CID 148902630
(2R,3R,4S,5R)-2-[2-amino-6-[(2-methoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10001156
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](1,3-15N2)pyrimidin-2-(17O)one
CID 10944747

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-2-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4S,5R)-2-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 171395803) is (2S,3S,4S,5R)-2-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5R)-2-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4S,5R)-2-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is COc1nc(N)nc2c1ccn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-2-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is NVZVAEZSBCORRD-LEQIOUOKSA-N. The full InChI is InChI=1S/C12H16N4O5/c1-20-10-5-2-3-16(9(5)14-12(13)15-10)11-8(19)7(18)6(4-17)21-11/h2-3,6-8,11,17-19H,4H2,1H3,(H2,13,14,15)/t6-,7-,8+,11+/m1/s1.
What are the key properties of (2S,3S,4S,5R)-2-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3S,4S,5R)-2-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 296.28 g/mol, XLogP of -1.37, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 171395803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).