4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(4R)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one

C17H21N4O8P — CID 73346848

IUPAC4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(4R)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](COP3(=O)OCC[C@H](c4cccnc4)O3)[C@@H](O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C17H21N4O8P/c18-13-3-6-21(17(24)20-13)16-15(23)14(22)12(28-16)9-27-30(25)26-7-4-11(29-30)10-2-1-5-19-8-10/h1-3,5-6,8,11-12,14-16,22-23H,4,7,9H2,(H2,18,20,24)/t11-,12-,14-,15+,16-,30?/m1/s1
InChIKeyOWHDGNHMGHJMBW-WAIXEJARSA-N
MW440.35 g/mol
LogP0.14
Rot. Bonds5

About 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(4R)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(4R)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one (PubChem CID 73346848) has the molecular formula C17H21N4O8P and a molecular weight of 440.35 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(4R)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(4R)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
PubChem CID73346848
Molecular FormulaC17H21N4O8P
Molecular Weight440.35 g/mol
Exact Mass440.11
IUPAC Name4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(4R)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](COP3(=O)OCC[C@H](c4cccnc4)O3)[C@@H](O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C17H21N4O8P/c18-13-3-6-21(17(24)20-13)16-15(23)14(22)12(28-16)9-27-30(25)26-7-4-11(29-30)10-2-1-5-19-8-10/h1-3,5-6,8,11-12,14-16,22-23H,4,7,9H2,(H2,18,20,24)/t11-,12-,14-,15+,16-,30?/m1/s1
InChIKeyOWHDGNHMGHJMBW-WAIXEJARSA-N
XLogP0.14
TPSA168.25 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.35
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(4R)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(4R)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(4R)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one (CID 73346848) is 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(4R)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(4R)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(4R)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one is Nc1ccn([C@@H]2O[C@H](COP3(=O)OCC[C@H](c4cccnc4)O3)[C@@H](O)[C@@H]2O)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(4R)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?
The InChIKey is OWHDGNHMGHJMBW-WAIXEJARSA-N. The full InChI is InChI=1S/C17H21N4O8P/c18-13-3-6-21(17(24)20-13)16-15(23)14(22)12(28-16)9-27-30(25)26-7-4-11(29-30)10-2-1-5-19-8-10/h1-3,5-6,8,11-12,14-16,22-23H,4,7,9H2,(H2,18,20,24)/t11-,12-,14-,15+,16-,30?/m1/s1.
What are the key properties of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(4R)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(4R)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one has a molecular weight of 440.35 g/mol, XLogP of 0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(4R)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 73346848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).