4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;6-amino-1H-pyrimidin-2-one

C13H18N6O6 — CID 66686495

IUPAC4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;6-amino-1H-pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1.Nc1ccnc(=O)[nH]1
InChIInChI=1S/C9H13N3O5.C4H5N3O/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;5-3-1-2-6-4(8)7-3/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16);1-2H,(H3,5,6,7,8)/t4-,6-,7-,8-;/m1./s1
InChIKeyDFVQLERXOBLFKL-IAIGYFSYSA-N
MW354.32 g/mol
LogP-3.21
Rot. Bonds2

About 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;6-amino-1H-pyrimidin-2-one

4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;6-amino-1H-pyrimidin-2-one (PubChem CID 66686495) has the molecular formula C13H18N6O6 and a molecular weight of 354.32 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;6-amino-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;6-amino-1H-pyrimidin-2-one
PubChem CID66686495
Molecular FormulaC13H18N6O6
Molecular Weight354.32 g/mol
Exact Mass354.13
IUPAC Name4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;6-amino-1H-pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1.Nc1ccnc(=O)[nH]1
InChIInChI=1S/C9H13N3O5.C4H5N3O/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;5-3-1-2-6-4(8)7-3/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16);1-2H,(H3,5,6,7,8)/t4-,6-,7-,8-;/m1./s1
InChIKeyDFVQLERXOBLFKL-IAIGYFSYSA-N
XLogP-3.21
TPSA202.60 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500354.32
LogP ≤ 5-3.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Related Compounds

4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 23615336
sodium;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydride
CID 173204866
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;piperazine
CID 174523119
4-amino-1-[(2R,3S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71209795
4-amino-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 135354225
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;thiophene
CID 174330672
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphane;propane-1,2,3-triol
CID 173213235
4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-3,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10848727
CID 162465121
CID 162465121

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;6-amino-1H-pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;6-amino-1H-pyrimidin-2-one (CID 66686495) is 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;6-amino-1H-pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;6-amino-1H-pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;6-amino-1H-pyrimidin-2-one is Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1.Nc1ccnc(=O)[nH]1.
What is the InChIKey of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;6-amino-1H-pyrimidin-2-one?
The InChIKey is DFVQLERXOBLFKL-IAIGYFSYSA-N. The full InChI is InChI=1S/C9H13N3O5.C4H5N3O/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;5-3-1-2-6-4(8)7-3/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16);1-2H,(H3,5,6,7,8)/t4-,6-,7-,8-;/m1./s1.
What are the key properties of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;6-amino-1H-pyrimidin-2-one?
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;6-amino-1H-pyrimidin-2-one has a molecular weight of 354.32 g/mol, XLogP of -3.21, 2 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;6-amino-1H-pyrimidin-2-one is sourced from PubChem (CID 66686495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).