2,5-diamino-4-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-1H-pyrimidin-6-one

C10H17N5O5 — CID 143349860

IUPAC2,5-diamino-4-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-1H-pyrimidin-6-one
SMILESCN(c1nc(N)[nH]c(=O)c1N)C1OC(CO)C(O)C1O
InChIInChI=1S/C10H17N5O5/c1-15(7-4(11)8(19)14-10(12)13-7)9-6(18)5(17)3(2-16)20-9/h3,5-6,9,16-18H,2,11H2,1H3,(H3,12,13,14,19)
InChIKeyBNTQHTXKTUDUCE-UHFFFAOYSA-N
MW287.28 g/mol
LogP-3.19
Rot. Bonds3

About 2,5-diamino-4-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-1H-pyrimidin-6-one

2,5-diamino-4-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-1H-pyrimidin-6-one (PubChem CID 143349860) has the molecular formula C10H17N5O5 and a molecular weight of 287.28 g/mol. Its IUPAC name is 2,5-diamino-4-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,5-diamino-4-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-1H-pyrimidin-6-one
PubChem CID143349860
Molecular FormulaC10H17N5O5
Molecular Weight287.28 g/mol
Exact Mass287.12
IUPAC Name2,5-diamino-4-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-1H-pyrimidin-6-one
SMILESCN(c1nc(N)[nH]c(=O)c1N)C1OC(CO)C(O)C1O
InChIInChI=1S/C10H17N5O5/c1-15(7-4(11)8(19)14-10(12)13-7)9-6(18)5(17)3(2-16)20-9/h3,5-6,9,16-18H,2,11H2,1H3,(H3,12,13,14,19)
InChIKeyBNTQHTXKTUDUCE-UHFFFAOYSA-N
XLogP-3.19
TPSA170.95 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.28
LogP ≤ 5-3.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-8-[amino(methyl)amino]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137221757
2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 137108250
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one bromide
CID 137169162
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(ethylamino)-1H-purin-6-one
CID 135481452
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2-dimethylpropyl)-1H-purine-6,8-dione
CID 169281149
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one
CID 135422750
2-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135569032
5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 135850829
5-amino-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 171395660
2-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(1-hydroxypropan-2-yl)-1H-purin-9-ium-6-one
CID 135590523
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(1-hydroxypropan-2-yl)-1H-purin-9-ium-6-one
CID 135590536
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[3-(dimethylamino)propyl]-1H-purine-6,8-dione
CID 135531219

Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-4-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 2,5-diamino-4-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-1H-pyrimidin-6-one (CID 143349860) is 2,5-diamino-4-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2,5-diamino-4-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 2,5-diamino-4-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-1H-pyrimidin-6-one is CN(c1nc(N)[nH]c(=O)c1N)C1OC(CO)C(O)C1O.
What is the InChIKey of 2,5-diamino-4-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-1H-pyrimidin-6-one?
The InChIKey is BNTQHTXKTUDUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O5/c1-15(7-4(11)8(19)14-10(12)13-7)9-6(18)5(17)3(2-16)20-9/h3,5-6,9,16-18H,2,11H2,1H3,(H3,12,13,14,19).
What are the key properties of 2,5-diamino-4-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-1H-pyrimidin-6-one?
2,5-diamino-4-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-1H-pyrimidin-6-one has a molecular weight of 287.28 g/mol, XLogP of -3.19, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-4-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 143349860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).