[(2R,3S,4R,5R)-5-[5-(3-aminopropyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

C12H21N3O12P2 — CID 10575974

About [(2R,3S,4R,5R)-5-[5-(3-aminopropyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3S,4R,5R)-5-[5-(3-aminopropyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 10575974) has the molecular formula C12H21N3O12P2 and a molecular weight of 461.26 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[5-(3-aminopropyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[5-(3-aminopropyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• PubChem CID: 10575974
• Molecular Formula: C12H21N3O12P2
• Molecular Weight: 461.26 g/mol
• Exact Mass: 461.06
• IUPAC Name: [(2R,3S,4R,5R)-5-[5-(3-aminopropyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES: NCCCc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
• InChI: InChI=1S/C12H21N3O12P2/c13-3-1-2-6-4-15(12(19)14-10(6)18)11-9(17)8(16)7(26-11)5-25-29(23,24)27-28(20,21)22/h4,7-9,11,16-17H,1-3,5,13H2,(H,23,24)(H,14,18,19)(H2,20,21,22)/t7-,8-,9-,11-/m1/s1
• InChIKey: BJDONNJGJWOVDK-TURQNECASA-N
• XLogP: -2.73
• TPSA: 243.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	461.26
LogP ≤ 5	-2.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[5-(3-aminopropyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-[5-(3-aminopropyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 10575974) is [(2R,3S,4R,5R)-5-[5-(3-aminopropyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[5-(3-aminopropyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-[5-(3-aminopropyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is NCCCc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O.

What is the InChIKey of [(2R,3S,4R,5R)-5-[5-(3-aminopropyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The InChIKey is BJDONNJGJWOVDK-TURQNECASA-N. The full InChI is InChI=1S/C12H21N3O12P2/c13-3-1-2-6-4-15(12(19)14-10(6)18)11-9(17)8(16)7(26-11)5-25-29(23,24)27-28(20,21)22/h4,7-9,11,16-17H,1-3,5,13H2,(H,23,24)(H,14,18,19)(H2,20,21,22)/t7-,8-,9-,11-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[5-(3-aminopropyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

[(2R,3S,4R,5R)-5-[5-(3-aminopropyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 461.26 g/mol, XLogP of -2.73, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[5-(3-aminopropyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 10575974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).