[[7-amino-1-[(2S,3S,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-oxoheptoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C18H31N4O15P3 — CID 87565007

About [[7-amino-1-[(2S,3S,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-oxoheptoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[7-amino-1-[(2S,3S,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-oxoheptoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 87565007) has the molecular formula C18H31N4O15P3 and a molecular weight of 636.38 g/mol. Its IUPAC name is [[7-amino-1-[(2S,3S,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-oxoheptoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[7-amino-1-[(2S,3S,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-oxoheptoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 87565007
• Molecular Formula: C18H31N4O15P3
• Molecular Weight: 636.38 g/mol
• Exact Mass: 636.10
• IUPAC Name: [[7-amino-1-[(2S,3S,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-oxoheptoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: NC=CCc1cn([C@H]2C[C@H](O)[C@@H](C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(=O)CCCCCN)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H31N4O15P3/c19-7-3-1-2-6-12(23)16(35-39(30,31)37-40(32,33)36-38(27,28)29)15-13(24)9-14(34-15)22-10-11(5-4-8-20)17(25)21-18(22)26/h4,8,10,13-16,24H,1-3,5-7,9,19-20H2,(H,30,31)(H,32,33)(H,21,25,26)(H2,27,28,29)/t13-,14+,15-,16?/m0/s1
• InChIKey: QLYWWCKOLXMDJV-QGPPMGRFSA-N
• XLogP: -1.00
• TPSA: 313.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.38
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[7-amino-1-[(2S,3S,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-oxoheptoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[7-amino-1-[(2S,3S,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-oxoheptoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 87565007) is [[7-amino-1-[(2S,3S,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-oxoheptoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[7-amino-1-[(2S,3S,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-oxoheptoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[7-amino-1-[(2S,3S,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-oxoheptoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is NC=CCc1cn([C@H]2C[C@H](O)[C@@H](C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(=O)CCCCCN)O2)c(=O)[nH]c1=O.

What is the InChIKey of [[7-amino-1-[(2S,3S,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-oxoheptoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is QLYWWCKOLXMDJV-QGPPMGRFSA-N. The full InChI is InChI=1S/C18H31N4O15P3/c19-7-3-1-2-6-12(23)16(35-39(30,31)37-40(32,33)36-38(27,28)29)15-13(24)9-14(34-15)22-10-11(5-4-8-20)17(25)21-18(22)26/h4,8,10,13-16,24H,1-3,5-7,9,19-20H2,(H,30,31)(H,32,33)(H,21,25,26)(H2,27,28,29)/t13-,14+,15-,16?/m0/s1.

What are the key properties of [[7-amino-1-[(2S,3S,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-oxoheptoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[7-amino-1-[(2S,3S,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-oxoheptoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 636.38 g/mol, XLogP of -1.00, 16 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[7-amino-1-[(2S,3S,5R)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-oxoheptoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 87565007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).