1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

C17H19N6O9P — CID 42624048

IUPAC1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILES[N-]=[N+]=N[C@]1(COP2(=O)OCC[C@@H](c3ccncc3)O2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H19N6O9P/c18-22-21-17(14(26)13(25)15(31-17)23-7-3-12(24)20-16(23)27)9-30-33(28)29-8-4-11(32-33)10-1-5-19-6-2-10/h1-3,5-7,11,13-15,25-26H,4,8-9H2,(H,20,24,27)/t11-,13+,14-,15+,17+,33?/m0/s1
InChIKeyNTEQNEODEMSTGH-QLNZMUPLSA-N
MW482.35 g/mol
LogP0.49
Rot. Bonds6

About 1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 42624048) has the molecular formula C17H19N6O9P and a molecular weight of 482.35 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID42624048
Molecular FormulaC17H19N6O9P
Molecular Weight482.35 g/mol
Exact Mass482.10
IUPAC Name1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILES[N-]=[N+]=N[C@]1(COP2(=O)OCC[C@@H](c3ccncc3)O2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H19N6O9P/c18-22-21-17(14(26)13(25)15(31-17)23-7-3-12(24)20-16(23)27)9-30-33(28)29-8-4-11(32-33)10-1-5-19-6-2-10/h1-3,5-7,11,13-15,25-26H,4,8-9H2,(H,20,24,27)/t11-,13+,14-,15+,17+,33?/m0/s1
InChIKeyNTEQNEODEMSTGH-QLNZMUPLSA-N
XLogP0.49
TPSA210.96 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.35
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 42624048) is 1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is [N-]=[N+]=N[C@]1(COP2(=O)OCC[C@@H](c3ccncc3)O2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is NTEQNEODEMSTGH-QLNZMUPLSA-N. The full InChI is InChI=1S/C17H19N6O9P/c18-22-21-17(14(26)13(25)15(31-17)23-7-3-12(24)20-16(23)27)9-30-33(28)29-8-4-11(32-33)10-1-5-19-6-2-10/h1-3,5-7,11,13-15,25-26H,4,8-9H2,(H,20,24,27)/t11-,13+,14-,15+,17+,33?/m0/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 482.35 g/mol, XLogP of 0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 42624048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).