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

C11H14N4O4 — CID 172653397

IUPAC2-amino-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4aH-pyrrolo[2,3-d]pyrimidin-4-one
SMILESNC1=NC(=O)C2C=CN([C@@H]3C[C@H](O)[C@@H](CO)O3)C2=N1
InChIInChI=1S/C11H14N4O4/c12-11-13-9-5(10(18)14-11)1-2-15(9)8-3-6(17)7(4-16)19-8/h1-2,5-8,16-17H,3-4H2,(H2,12,14,18)/t5?,6-,7+,8-/m0/s1
InChIKeyUOYHPAOMTCZAER-VMEVTNHQSA-N
MW266.26 g/mol
LogP-1.85
Rot. Bonds2

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

2-amino-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4aH-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 172653397) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is 2-amino-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4aH-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4aH-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID172653397
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Name2-amino-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4aH-pyrrolo[2,3-d]pyrimidin-4-one
SMILESNC1=NC(=O)C2C=CN([C@@H]3C[C@H](O)[C@@H](CO)O3)C2=N1
InChIInChI=1S/C11H14N4O4/c12-11-13-9-5(10(18)14-11)1-2-15(9)8-3-6(17)7(4-16)19-8/h1-2,5-8,16-17H,3-4H2,(H2,12,14,18)/t5?,6-,7+,8-/m0/s1
InChIKeyUOYHPAOMTCZAER-VMEVTNHQSA-N
XLogP-1.85
TPSA120.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 5-1.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-8-(4-aminophenyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one
CID 71650468
2-amino-5-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purine-6,8-dione
CID 101416872
6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidine-2,5-dione;phosphoric acid
CID 174794357
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,3,5-triazin-2-one
CID 76973346
4-amino-6-deuterio-5-[dideuterio(hydroxy)methyl]-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71749132
6-amino-3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one
CID 131850230
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
3-amino-4-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazin-5-one
CID 10922258
4-(15N)azanyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4,1,3-15N2)pyrimidin-2-one
CID 123353107
6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazine-2,4-dione
CID 131865431
4-amino-6-fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 71181768
6-amino-3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazine-2,4-dione
CID 71313544

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4aH-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4aH-pyrrolo[2,3-d]pyrimidin-4-one (CID 172653397) is 2-amino-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4aH-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4aH-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4aH-pyrrolo[2,3-d]pyrimidin-4-one is NC1=NC(=O)C2C=CN([C@@H]3C[C@H](O)[C@@H](CO)O3)C2=N1.
What is the InChIKey of 2-amino-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4aH-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is UOYHPAOMTCZAER-VMEVTNHQSA-N. The full InChI is InChI=1S/C11H14N4O4/c12-11-13-9-5(10(18)14-11)1-2-15(9)8-3-6(17)7(4-16)19-8/h1-2,5-8,16-17H,3-4H2,(H2,12,14,18)/t5?,6-,7+,8-/m0/s1.
What are the key properties of 2-amino-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4aH-pyrrolo[2,3-d]pyrimidin-4-one?
2-amino-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4aH-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 266.26 g/mol, XLogP of -1.85, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4aH-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 172653397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).