2-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

C12H16N4O5 — CID 135482132

IUPAC2-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C12H16N4O5/c1-20-8-7(18)6(4-17)21-11(8)16-3-2-5-9(16)14-12(13)15-10(5)19/h2-3,6-8,11,17-18H,4H2,1H3,(H3,13,14,15,19)/t6-,7-,8-,11-/m1/s1
InChIKeyXYEPWVPUXZZYMN-KCGFPETGSA-N
MW296.28 g/mol
LogP-1.43
Rot. Bonds3

About 2-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

2-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135482132) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID135482132
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name2-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C12H16N4O5/c1-20-8-7(18)6(4-17)21-11(8)16-3-2-5-9(16)14-12(13)15-10(5)19/h2-3,6-8,11,17-18H,4H2,1H3,(H3,13,14,15,19)/t6-,7-,8-,11-/m1/s1
InChIKeyXYEPWVPUXZZYMN-KCGFPETGSA-N
XLogP-1.43
TPSA135.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-1.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 136985320

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 135482132) is 2-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is XYEPWVPUXZZYMN-KCGFPETGSA-N. The full InChI is InChI=1S/C12H16N4O5/c1-20-8-7(18)6(4-17)21-11(8)16-3-2-5-9(16)14-12(13)15-10(5)19/h2-3,6-8,11,17-18H,4H2,1H3,(H3,13,14,15,19)/t6-,7-,8-,11-/m1/s1.
What are the key properties of 2-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
2-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 296.28 g/mol, XLogP of -1.43, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135482132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).