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

C12H16N4O4 — CID 102412837

IUPAC6-(aminomethyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2[nH]1
InChIInChI=1S/C12H16N4O4/c13-3-7-1-6-4-16(12(19)15-11(6)14-7)10-2-8(18)9(5-17)20-10/h1,4,8-10,17-18H,2-3,5,13H2,(H,14,15,19)/t8-,9+,10+/m0/s1
InChIKeyHWHPYKVJQNBSFA-IVZWLZJFSA-N
MW280.28 g/mol
LogP-1.18
Rot. Bonds3

About 6-(aminomethyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

6-(aminomethyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 102412837) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 6-(aminomethyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-(aminomethyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID102412837
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name6-(aminomethyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2[nH]1
InChIInChI=1S/C12H16N4O4/c13-3-7-1-6-4-16(12(19)15-11(6)14-7)10-2-8(18)9(5-17)20-10/h1,4,8-10,17-18H,2-3,5,13H2,(H,14,15,19)/t8-,9+,10+/m0/s1
InChIKeyHWHPYKVJQNBSFA-IVZWLZJFSA-N
XLogP-1.18
TPSA126.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-1.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxofuro[2,3-d]pyrimidin-6-yl]furo[2,3-d]pyrimidin-2-one
CID 101488425
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;ethane
CID 144939654
3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethylpyrrolo[2,3-d]pyrimidin-2-one
CID 175677114
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid
CID 23112726
4-(hydroxyamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidin-2-one
CID 10540173
2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]acetic acid
CID 54053326
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-5-(2-aminoethylsulfanylmethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 77175640
5-acetyl-4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 72736985
4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 139061383
4-amino-5-(2-chloro-1-hydroxyethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 74433123
4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 56612070

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-(aminomethyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 102412837) is 6-(aminomethyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-(aminomethyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-(aminomethyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is NCc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2[nH]1.
What is the InChIKey of 6-(aminomethyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is HWHPYKVJQNBSFA-IVZWLZJFSA-N. The full InChI is InChI=1S/C12H16N4O4/c13-3-7-1-6-4-16(12(19)15-11(6)14-7)10-2-8(18)9(5-17)20-10/h1,4,8-10,17-18H,2-3,5,13H2,(H,14,15,19)/t8-,9+,10+/m0/s1.
What are the key properties of 6-(aminomethyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
6-(aminomethyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 280.28 g/mol, XLogP of -1.18, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 102412837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).