2,4-diamino-5-(3,4-dihydroxypyrrolidin-1-yl)-1H-pyrimidin-6-one

C8H13N5O3 — CID 136652725

IUPAC2,4-diamino-5-(3,4-dihydroxypyrrolidin-1-yl)-1H-pyrimidin-6-one
SMILESNc1nc(N)c(N2CC(O)C(O)C2)c(=O)[nH]1
InChIInChI=1S/C8H13N5O3/c9-6-5(7(16)12-8(10)11-6)13-1-3(14)4(15)2-13/h3-4,14-15H,1-2H2,(H5,9,10,11,12,16)
InChIKeyIQABPUZZWDOGBI-UHFFFAOYSA-N
MW227.22 g/mol
LogP-2.52
Rot. Bonds1

About 2,4-diamino-5-(3,4-dihydroxypyrrolidin-1-yl)-1H-pyrimidin-6-one

2,4-diamino-5-(3,4-dihydroxypyrrolidin-1-yl)-1H-pyrimidin-6-one (PubChem CID 136652725) has the molecular formula C8H13N5O3 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2,4-diamino-5-(3,4-dihydroxypyrrolidin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-diamino-5-(3,4-dihydroxypyrrolidin-1-yl)-1H-pyrimidin-6-one
PubChem CID136652725
Molecular FormulaC8H13N5O3
Molecular Weight227.22 g/mol
Exact Mass227.10
IUPAC Name2,4-diamino-5-(3,4-dihydroxypyrrolidin-1-yl)-1H-pyrimidin-6-one
SMILESNc1nc(N)c(N2CC(O)C(O)C2)c(=O)[nH]1
InChIInChI=1S/C8H13N5O3/c9-6-5(7(16)12-8(10)11-6)13-1-3(14)4(15)2-13/h3-4,14-15H,1-2H2,(H5,9,10,11,12,16)
InChIKeyIQABPUZZWDOGBI-UHFFFAOYSA-N
XLogP-2.52
TPSA141.49 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-2.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

7-(2,3-Dihydroxypropyl)-3,7-dimethylpurin-7-ium-2,6-dione
CID 19917433
2-amino-9-(3,4-dihydroxybutyl)-7,8-dihydro-1H-purin-6-one
CID 136397696
2-amino-9-(2,3,4-trihydroxybutyl)-7,8-dihydro-1H-purin-6-one
CID 136416537
2,8-diamino-9-(3,4-dihydroxybutyl)-7,8-dihydro-1H-purin-6-one
CID 136426071
2-amino-9-(2,3-dihydroxypropyl)-7,8-dihydro-1H-purin-6-one
CID 136474906
N-[9-(2,3-dihydroxypropyl)-6-oxo-7,8-dihydro-1H-purin-2-yl]acetamide
CID 175520631
2-amino-5-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 21592991
5-amino-4-(3,4-dihydroxypyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136766522
5-amino-4-[(3R)-3-hydroxypyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136900934
5-amino-4-[(3S)-3-hydroxypyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136900943
5-amino-4-(3-hydroxypyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136979661
5-amino-4-(4-hydroxy-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 168703723

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-5-(3,4-dihydroxypyrrolidin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2,4-diamino-5-(3,4-dihydroxypyrrolidin-1-yl)-1H-pyrimidin-6-one (CID 136652725) is 2,4-diamino-5-(3,4-dihydroxypyrrolidin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-diamino-5-(3,4-dihydroxypyrrolidin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-diamino-5-(3,4-dihydroxypyrrolidin-1-yl)-1H-pyrimidin-6-one is Nc1nc(N)c(N2CC(O)C(O)C2)c(=O)[nH]1.
What is the InChIKey of 2,4-diamino-5-(3,4-dihydroxypyrrolidin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is IQABPUZZWDOGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3/c9-6-5(7(16)12-8(10)11-6)13-1-3(14)4(15)2-13/h3-4,14-15H,1-2H2,(H5,9,10,11,12,16).
What are the key properties of 2,4-diamino-5-(3,4-dihydroxypyrrolidin-1-yl)-1H-pyrimidin-6-one?
2,4-diamino-5-(3,4-dihydroxypyrrolidin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 227.22 g/mol, XLogP of -2.52, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5-(3,4-dihydroxypyrrolidin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136652725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).