[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 7-(methylamino)heptanoate

C17H30N4O12P2 — CID 59989358

About [[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 7-(methylamino)heptanoate

[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 7-(methylamino)heptanoate (PubChem CID 59989358) has the molecular formula C17H30N4O12P2 and a molecular weight of 544.39 g/mol. Its IUPAC name is [[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 7-(methylamino)heptanoate.

Molecular Properties

• Compound Name: [[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 7-(methylamino)heptanoate
• PubChem CID: 59989358
• Molecular Formula: C17H30N4O12P2
• Molecular Weight: 544.39 g/mol
• Exact Mass: 544.13
• IUPAC Name: [[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 7-(methylamino)heptanoate
• SMILES: CNCCCCCCC(=O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)C1O
• InChI: InChI=1S/C17H30N4O12P2/c1-19-8-5-3-2-4-6-13(22)32-35(28,29)33-34(26,27)30-10-11-14(23)15(24)16(31-11)21-9-7-12(18)20-17(21)25/h7,9,11,14-16,19,23-24H,2-6,8,10H2,1H3,(H,26,27)(H,28,29)(H2,18,20,25)/t11-,14?,15+,16-/m1/s1
• InChIKey: HPOHWVLDEYVOKO-IGJNJABESA-N
• XLogP: -0.61
• TPSA: 241.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	544.39
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	6
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 [[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 7-(methylamino)heptanoate?

The IUPAC name of [[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 7-(methylamino)heptanoate (CID 59989358) is [[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 7-(methylamino)heptanoate.

What is the SMILES notation for [[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 7-(methylamino)heptanoate?

The canonical SMILES for [[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 7-(methylamino)heptanoate is CNCCCCCCC(=O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)C1O.

What is the InChIKey of [[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 7-(methylamino)heptanoate?

The InChIKey is HPOHWVLDEYVOKO-IGJNJABESA-N. The full InChI is InChI=1S/C17H30N4O12P2/c1-19-8-5-3-2-4-6-13(22)32-35(28,29)33-34(26,27)30-10-11-14(23)15(24)16(31-11)21-9-7-12(18)20-17(21)25/h7,9,11,14-16,19,23-24H,2-6,8,10H2,1H3,(H,26,27)(H,28,29)(H2,18,20,25)/t11-,14?,15+,16-/m1/s1.

What are the key properties of [[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 7-(methylamino)heptanoate?

[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 7-(methylamino)heptanoate has a molecular weight of 544.39 g/mol, XLogP of -0.61, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 7-(methylamino)heptanoate is sourced from PubChem (CID 59989358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).