4-amino-2-methoxy-5-[[(2S,3R,4S)-2,3,4,5-tetrahydroxypentylidene]amino]-1H-pyrimidin-6-one

C10H16N4O6 — CID 135496317

IUPAC4-amino-2-methoxy-5-[[(2S,3R,4S)-2,3,4,5-tetrahydroxypentylidene]amino]-1H-pyrimidin-6-one
SMILESCOc1nc(N)c(/N=C/[C@H](O)[C@@H](O)[C@@H](O)CO)c(=O)[nH]1
InChIInChI=1S/C10H16N4O6/c1-20-10-13-8(11)6(9(19)14-10)12-2-4(16)7(18)5(17)3-15/h2,4-5,7,15-18H,3H2,1H3,(H3,11,13,14,19)/b12-2+/t4-,5-,7+/m0/s1
InChIKeyNYQQLJJSUYZMRQ-STWKIVAQSA-N
MW288.26 g/mol
LogP-2.86
Rot. Bonds6

About 4-amino-2-methoxy-5-[[(2S,3R,4S)-2,3,4,5-tetrahydroxypentylidene]amino]-1H-pyrimidin-6-one

4-amino-2-methoxy-5-[[(2S,3R,4S)-2,3,4,5-tetrahydroxypentylidene]amino]-1H-pyrimidin-6-one (PubChem CID 135496317) has the molecular formula C10H16N4O6 and a molecular weight of 288.26 g/mol. Its IUPAC name is 4-amino-2-methoxy-5-[[(2S,3R,4S)-2,3,4,5-tetrahydroxypentylidene]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-methoxy-5-[[(2S,3R,4S)-2,3,4,5-tetrahydroxypentylidene]amino]-1H-pyrimidin-6-one
PubChem CID135496317
Molecular FormulaC10H16N4O6
Molecular Weight288.26 g/mol
Exact Mass288.11
IUPAC Name4-amino-2-methoxy-5-[[(2S,3R,4S)-2,3,4,5-tetrahydroxypentylidene]amino]-1H-pyrimidin-6-one
SMILESCOc1nc(N)c(/N=C/[C@H](O)[C@@H](O)[C@@H](O)CO)c(=O)[nH]1
InChIInChI=1S/C10H16N4O6/c1-20-10-13-8(11)6(9(19)14-10)12-2-4(16)7(18)5(17)3-15/h2,4-5,7,15-18H,3H2,1H3,(H3,11,13,14,19)/b12-2+/t4-,5-,7+/m0/s1
InChIKeyNYQQLJJSUYZMRQ-STWKIVAQSA-N
XLogP-2.86
TPSA174.28 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.26
LogP ≤ 5-2.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-methoxy-5-[[(2S,3R,4S)-2,3,4,5-tetrahydroxypentylidene]amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-methoxy-5-[[(2S,3R,4S)-2,3,4,5-tetrahydroxypentylidene]amino]-1H-pyrimidin-6-one (CID 135496317) is 4-amino-2-methoxy-5-[[(2S,3R,4S)-2,3,4,5-tetrahydroxypentylidene]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-methoxy-5-[[(2S,3R,4S)-2,3,4,5-tetrahydroxypentylidene]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-methoxy-5-[[(2S,3R,4S)-2,3,4,5-tetrahydroxypentylidene]amino]-1H-pyrimidin-6-one is COc1nc(N)c(/N=C/[C@H](O)[C@@H](O)[C@@H](O)CO)c(=O)[nH]1.
What is the InChIKey of 4-amino-2-methoxy-5-[[(2S,3R,4S)-2,3,4,5-tetrahydroxypentylidene]amino]-1H-pyrimidin-6-one?
The InChIKey is NYQQLJJSUYZMRQ-STWKIVAQSA-N. The full InChI is InChI=1S/C10H16N4O6/c1-20-10-13-8(11)6(9(19)14-10)12-2-4(16)7(18)5(17)3-15/h2,4-5,7,15-18H,3H2,1H3,(H3,11,13,14,19)/b12-2+/t4-,5-,7+/m0/s1.
What are the key properties of 4-amino-2-methoxy-5-[[(2S,3R,4S)-2,3,4,5-tetrahydroxypentylidene]amino]-1H-pyrimidin-6-one?
4-amino-2-methoxy-5-[[(2S,3R,4S)-2,3,4,5-tetrahydroxypentylidene]amino]-1H-pyrimidin-6-one has a molecular weight of 288.26 g/mol, XLogP of -2.86, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methoxy-5-[[(2S,3R,4S)-2,3,4,5-tetrahydroxypentylidene]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 135496317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).