2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-4-hydroxy-1H-pyrimidin-6-one

C9H14N4O5 — CID 123806414

IUPAC2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-4-hydroxy-1H-pyrimidin-6-one
SMILESNc1nc(O)c(C2NC(CO)C(O)C2O)c(=O)[nH]1
InChIInChI=1S/C9H14N4O5/c10-9-12-7(17)3(8(18)13-9)4-6(16)5(15)2(1-14)11-4/h2,4-6,11,14-16H,1H2,(H4,10,12,13,17,18)
InChIKeyUMFCMUAQLLZTAO-UHFFFAOYSA-N
MW258.23 g/mol
LogP-3.22
Rot. Bonds2

About 2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-4-hydroxy-1H-pyrimidin-6-one

2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 123806414) has the molecular formula C9H14N4O5 and a molecular weight of 258.23 g/mol. Its IUPAC name is 2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-4-hydroxy-1H-pyrimidin-6-one
PubChem CID123806414
Molecular FormulaC9H14N4O5
Molecular Weight258.23 g/mol
Exact Mass258.10
IUPAC Name2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-4-hydroxy-1H-pyrimidin-6-one
SMILESNc1nc(O)c(C2NC(CO)C(O)C2O)c(=O)[nH]1
InChIInChI=1S/C9H14N4O5/c10-9-12-7(17)3(8(18)13-9)4-6(16)5(15)2(1-14)11-4/h2,4-6,11,14-16H,1H2,(H4,10,12,13,17,18)
InChIKeyUMFCMUAQLLZTAO-UHFFFAOYSA-N
XLogP-3.22
TPSA164.72 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.23
LogP ≤ 5-3.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-5-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-4-hydroxy-1H-pyrimidin-6-one
CID 157453465
2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135546509
5-amino-3-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(sulfanylmethyl)pyrrolidin-2-yl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
CID 170851339
5-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3-fluoro-6-hydroxy-1H-pyridin-2-one
CID 123672496
6-amino-3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-ethynyl-1H-pyridin-2-one
CID 90176351
2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 136610838
(2S,5R)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 59918213
2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol;hydrochloride
CID 73001219
2-amino-5-tert-butyl-4-hydroxy-1H-pyrimidin-6-one
CID 150908321
3-amino-4-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1H-pyrrole-2-carboxamide
CID 53424358
2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 53427193
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-4-hydroxy-1H-pyrimidin-6-one (CID 123806414) is 2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-4-hydroxy-1H-pyrimidin-6-one is Nc1nc(O)c(C2NC(CO)C(O)C2O)c(=O)[nH]1.
What is the InChIKey of 2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is UMFCMUAQLLZTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O5/c10-9-12-7(17)3(8(18)13-9)4-6(16)5(15)2(1-14)11-4/h2,4-6,11,14-16H,1H2,(H4,10,12,13,17,18).
What are the key properties of 2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-4-hydroxy-1H-pyrimidin-6-one?
2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 258.23 g/mol, XLogP of -3.22, 2 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 123806414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).