[[(2R,4S,5R)-5-[4-(cyclopropylmethylsulfanyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [naphthalen-2-ylmethoxy(oxido)phosphoryl] phosphate

C24H26N2O14P3S-3 — CID 58989312

About [[(2R,4S,5R)-5-[4-(cyclopropylmethylsulfanyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [naphthalen-2-ylmethoxy(oxido)phosphoryl] phosphate

[[(2R,4S,5R)-5-[4-(cyclopropylmethylsulfanyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [naphthalen-2-ylmethoxy(oxido)phosphoryl] phosphate (PubChem CID 58989312) has the molecular formula C24H26N2O14P3S-3 and a molecular weight of 691.46 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-[4-(cyclopropylmethylsulfanyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [naphthalen-2-ylmethoxy(oxido)phosphoryl] phosphate.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-5-[4-(cyclopropylmethylsulfanyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [naphthalen-2-ylmethoxy(oxido)phosphoryl] phosphate
• PubChem CID: 58989312
• Molecular Formula: C24H26N2O14P3S-3
• Molecular Weight: 691.46 g/mol
• Exact Mass: 691.03
• IUPAC Name: [[(2R,4S,5R)-5-[4-(cyclopropylmethylsulfanyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [naphthalen-2-ylmethoxy(oxido)phosphoryl] phosphate
• SMILES: O=c1nc(SCC2CC2)ccn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCc2ccc3ccccc3c2)C(O)[C@@H]1O
• InChI: InChI=1S/C24H29N2O14P3S/c27-21-19(38-23(22(21)28)26-10-9-20(25-24(26)29)44-14-15-5-6-15)13-37-42(32,33)40-43(34,35)39-41(30,31)36-12-16-7-8-17-3-1-2-4-18(17)11-16/h1-4,7-11,15,19,21-23,27-28H,5-6,12-14H2,(H,30,31)(H,32,33)(H,34,35)/p-3/t19-,21?,22+,23-/m1/s1
• InChIKey: XITWPCPOHHMFRR-YQAIZRMESA-K
• XLogP: 1.19
• TPSA: 241.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.46
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	2
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 [[(2R,4S,5R)-5-[4-(cyclopropylmethylsulfanyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [naphthalen-2-ylmethoxy(oxido)phosphoryl] phosphate?

The IUPAC name of [[(2R,4S,5R)-5-[4-(cyclopropylmethylsulfanyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [naphthalen-2-ylmethoxy(oxido)phosphoryl] phosphate (CID 58989312) is [[(2R,4S,5R)-5-[4-(cyclopropylmethylsulfanyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [naphthalen-2-ylmethoxy(oxido)phosphoryl] phosphate.

What is the SMILES notation for [[(2R,4S,5R)-5-[4-(cyclopropylmethylsulfanyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [naphthalen-2-ylmethoxy(oxido)phosphoryl] phosphate?

The canonical SMILES for [[(2R,4S,5R)-5-[4-(cyclopropylmethylsulfanyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [naphthalen-2-ylmethoxy(oxido)phosphoryl] phosphate is O=c1nc(SCC2CC2)ccn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCc2ccc3ccccc3c2)C(O)[C@@H]1O.

What is the InChIKey of [[(2R,4S,5R)-5-[4-(cyclopropylmethylsulfanyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [naphthalen-2-ylmethoxy(oxido)phosphoryl] phosphate?

The InChIKey is XITWPCPOHHMFRR-YQAIZRMESA-K. The full InChI is InChI=1S/C24H29N2O14P3S/c27-21-19(38-23(22(21)28)26-10-9-20(25-24(26)29)44-14-15-5-6-15)13-37-42(32,33)40-43(34,35)39-41(30,31)36-12-16-7-8-17-3-1-2-4-18(17)11-16/h1-4,7-11,15,19,21-23,27-28H,5-6,12-14H2,(H,30,31)(H,32,33)(H,34,35)/p-3/t19-,21?,22+,23-/m1/s1.

What are the key properties of [[(2R,4S,5R)-5-[4-(cyclopropylmethylsulfanyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [naphthalen-2-ylmethoxy(oxido)phosphoryl] phosphate?

[[(2R,4S,5R)-5-[4-(cyclopropylmethylsulfanyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [naphthalen-2-ylmethoxy(oxido)phosphoryl] phosphate has a molecular weight of 691.46 g/mol, XLogP of 1.19, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-5-[4-(cyclopropylmethylsulfanyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [naphthalen-2-ylmethoxy(oxido)phosphoryl] phosphate is sourced from PubChem (CID 58989312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).