[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy(naphthalen-2-ylmethoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate

C23H28N2O18P4 — CID 58989362

About [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy(naphthalen-2-ylmethoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate

[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy(naphthalen-2-ylmethoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate (PubChem CID 58989362) has the molecular formula C23H28N2O18P4 and a molecular weight of 744.37 g/mol. Its IUPAC name is [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy(naphthalen-2-ylmethoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy(naphthalen-2-ylmethoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate
• PubChem CID: 58989362
• Molecular Formula: C23H28N2O18P4
• Molecular Weight: 744.37 g/mol
• Exact Mass: 744.03
• IUPAC Name: [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy(naphthalen-2-ylmethoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate
• SMILES: CC1=CC2=CN([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCc4ccc5ccccc5c4)C(O)[C@@H]3O)C(=O)NC2O1
• InChI: InChI=1S/C23H28N2O18P4/c1-13-8-17-10-25(23(28)24-21(17)39-13)22-20(27)19(26)18(40-22)12-38-45(31,32)42-47(35,36)43-46(33,34)41-44(29,30)37-11-14-6-7-15-4-2-3-5-16(15)9-14/h2-10,18-22,26-27H,11-12H2,1H3,(H,24,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t18-,19?,20+,21?,22-/m1/s1
• InChIKey: SUJRPNFXPXJWFV-UMQHGBHDSA-N
• XLogP: 2.44
• TPSA: 286.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.37
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy(naphthalen-2-ylmethoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy(naphthalen-2-ylmethoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate (CID 58989362) is [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy(naphthalen-2-ylmethoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy(naphthalen-2-ylmethoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy(naphthalen-2-ylmethoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate is CC1=CC2=CN([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCc4ccc5ccccc5c4)C(O)[C@@H]3O)C(=O)NC2O1.

What is the InChIKey of [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy(naphthalen-2-ylmethoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate?

The InChIKey is SUJRPNFXPXJWFV-UMQHGBHDSA-N. The full InChI is InChI=1S/C23H28N2O18P4/c1-13-8-17-10-25(23(28)24-21(17)39-13)22-20(27)19(26)18(40-22)12-38-45(31,32)42-47(35,36)43-46(33,34)41-44(29,30)37-11-14-6-7-15-4-2-3-5-16(15)9-14/h2-10,18-22,26-27H,11-12H2,1H3,(H,24,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t18-,19?,20+,21?,22-/m1/s1.

What are the key properties of [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy(naphthalen-2-ylmethoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate?

[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy(naphthalen-2-ylmethoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate has a molecular weight of 744.37 g/mol, XLogP of 2.44, 13 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy(naphthalen-2-ylmethoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 58989362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).