2,3-diamino-6-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidin-4-one

C9H15N5O5 — CID 57002864

IUPAC2,3-diamino-6-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidin-4-one
SMILESNc1nc(NC2O[C@H](CO)[C@@H](O)[C@H]2O)cc(=O)n1N
InChIInChI=1S/C9H15N5O5/c10-9-13-4(1-5(16)14(9)11)12-8-7(18)6(17)3(2-15)19-8/h1,3,6-8,12,15,17-18H,2,11H2,(H2,10,13)/t3-,6-,7-,8?/m1/s1
InChIKeySLXDDYSNCZIDRR-JQJYPAMWSA-N
MW273.25 g/mol
LogP-3.61
Rot. Bonds3

About 2,3-diamino-6-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidin-4-one

2,3-diamino-6-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidin-4-one (PubChem CID 57002864) has the molecular formula C9H15N5O5 and a molecular weight of 273.25 g/mol. Its IUPAC name is 2,3-diamino-6-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidin-4-one.

Molecular Properties

Compound Name2,3-diamino-6-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidin-4-one
PubChem CID57002864
Molecular FormulaC9H15N5O5
Molecular Weight273.25 g/mol
Exact Mass273.11
IUPAC Name2,3-diamino-6-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidin-4-one
SMILESNc1nc(NC2O[C@H](CO)[C@@H](O)[C@H]2O)cc(=O)n1N
InChIInChI=1S/C9H15N5O5/c10-9-13-4(1-5(16)14(9)11)12-8-7(18)6(17)3(2-15)19-8/h1,3,6-8,12,15,17-18H,2,11H2,(H2,10,13)/t3-,6-,7-,8?/m1/s1
InChIKeySLXDDYSNCZIDRR-JQJYPAMWSA-N
XLogP-3.61
TPSA168.88 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.25
LogP ≤ 5-3.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

1-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pyrimidin-2-one
CID 140598753
2-methylsulfanyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-6-one
CID 136795273
(2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11836445
2-(4-aminoanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89146864
4-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pyrrolo[3,4-c]pyridine-1,3-dione
CID 10641900
(2R,3R,4S,5S,6R)-2-[(6-aminoacridin-3-yl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride
CID 88688420
6-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-2-one
CID 57112270
(2S,3R,4R,5R,6S)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6938933
(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]anilino]oxane-3,4,5-triol
CID 124766547
(6R)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143582068
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
(3R,4S,5R)-2-(2-amino-4,5-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 131883580

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-6-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidin-4-one?
The IUPAC name of 2,3-diamino-6-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidin-4-one (CID 57002864) is 2,3-diamino-6-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidin-4-one.
What is the SMILES notation for 2,3-diamino-6-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidin-4-one?
The canonical SMILES for 2,3-diamino-6-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidin-4-one is Nc1nc(NC2O[C@H](CO)[C@@H](O)[C@H]2O)cc(=O)n1N.
What is the InChIKey of 2,3-diamino-6-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidin-4-one?
The InChIKey is SLXDDYSNCZIDRR-JQJYPAMWSA-N. The full InChI is InChI=1S/C9H15N5O5/c10-9-13-4(1-5(16)14(9)11)12-8-7(18)6(17)3(2-15)19-8/h1,3,6-8,12,15,17-18H,2,11H2,(H2,10,13)/t3-,6-,7-,8?/m1/s1.
What are the key properties of 2,3-diamino-6-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidin-4-one?
2,3-diamino-6-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidin-4-one has a molecular weight of 273.25 g/mol, XLogP of -3.61, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-6-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidin-4-one is sourced from PubChem (CID 57002864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).