[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate

C17H29N3O16P2 — CID 167120664

About [[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate

[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate (PubChem CID 167120664) has the molecular formula C17H29N3O16P2 and a molecular weight of 593.37 g/mol. Its IUPAC name is [[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate
• PubChem CID: 167120664
• Molecular Formula: C17H29N3O16P2
• Molecular Weight: 593.37 g/mol
• Exact Mass: 593.10
• IUPAC Name: [[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate
• SMILES: Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC3OCC([C@@H](O)CO)C(O)C(O)C3O)C[C@H]2O)c(=O)n1
• InChI: InChI=1S/C17H29N3O16P2/c18-11-1-2-20(17(27)19-11)15-9(22)3-7(34-15)5-33-37(28,29)36-38(30,31)35-16-14(26)13(25)12(24)8(6-32-16)10(23)4-21/h1-2,7-10,12-16,21-26H,3-6H2,(H,28,29)(H,30,31)(H2,18,19,27)/t7-,8?,9+,10-,12?,13?,14?,15+,16?/m0/s1
• InChIKey: DWRYJQLWTSKWHU-SJAHFPJZSA-N
• XLogP: -3.87
• TPSA: 303.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	593.37
LogP ≤ 5	-3.87
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate?

The IUPAC name of [[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate (CID 167120664) is [[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate.

What is the SMILES notation for [[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate?

The canonical SMILES for [[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate is Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC3OCC([C@@H](O)CO)C(O)C(O)C3O)C[C@H]2O)c(=O)n1.

What is the InChIKey of [[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate?

The InChIKey is DWRYJQLWTSKWHU-SJAHFPJZSA-N. The full InChI is InChI=1S/C17H29N3O16P2/c18-11-1-2-20(17(27)19-11)15-9(22)3-7(34-15)5-33-37(28,29)36-38(30,31)35-16-14(26)13(25)12(24)8(6-32-16)10(23)4-21/h1-2,7-10,12-16,21-26H,3-6H2,(H,28,29)(H,30,31)(H2,18,19,27)/t7-,8?,9+,10-,12?,13?,14?,15+,16?/m0/s1.

What are the key properties of [[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate?

[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate has a molecular weight of 593.37 g/mol, XLogP of -3.87, 10 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate is sourced from PubChem (CID 167120664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).