[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate

C16H26N2O15P2S — CID 89290044

About [(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate

[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate (PubChem CID 89290044) has the molecular formula C16H26N2O15P2S and a molecular weight of 580.40 g/mol. Its IUPAC name is [(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
• PubChem CID: 89290044
• Molecular Formula: C16H26N2O15P2S
• Molecular Weight: 580.40 g/mol
• Exact Mass: 580.05
• IUPAC Name: [(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
• SMILES: Cc1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3OC(CO)[C@@H](O)[C@H](S)C3O)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H26N2O15P2S/c1-6-3-18(16(24)17-14(6)23)10-2-7(20)9(30-10)5-29-34(25,26)33-35(27,28)32-15-12(22)13(36)11(21)8(4-19)31-15/h3,7-13,15,19-22,36H,2,4-5H2,1H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8?,9-,10-,11-,12?,13+,15-/m1/s1
• InChIKey: PTVDSFBDJRRCCB-PZEJZHEDSA-N
• XLogP: -2.52
• TPSA: 256.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.40
LogP ≤ 5	-2.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate?

The IUPAC name of [(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate (CID 89290044) is [(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate.

What is the SMILES notation for [(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate?

The canonical SMILES for [(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate is Cc1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3OC(CO)[C@@H](O)[C@H](S)C3O)O2)c(=O)[nH]c1=O.

What is the InChIKey of [(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate?

The InChIKey is PTVDSFBDJRRCCB-PZEJZHEDSA-N. The full InChI is InChI=1S/C16H26N2O15P2S/c1-6-3-18(16(24)17-14(6)23)10-2-7(20)9(30-10)5-29-34(25,26)33-35(27,28)32-15-12(22)13(36)11(21)8(4-19)31-15/h3,7-13,15,19-22,36H,2,4-5H2,1H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8?,9-,10-,11-,12?,13+,15-/m1/s1.

What are the key properties of [(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate?

[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate has a molecular weight of 580.40 g/mol, XLogP of -2.52, 9 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate is sourced from PubChem (CID 89290044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).