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

C20H33N3O16P2 — CID 121232437

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

[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-[[(3R)-3-hydroxybutanoyl]amino]-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate (PubChem CID 121232437) has the molecular formula C20H33N3O16P2 and a molecular weight of 633.44 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-[[(3R)-3-hydroxybutanoyl]amino]-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-[[(3R)-3-hydroxybutanoyl]amino]-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
• PubChem CID: 121232437
• Molecular Formula: C20H33N3O16P2
• Molecular Weight: 633.44 g/mol
• Exact Mass: 633.13
• IUPAC Name: [(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-[[(3R)-3-hydroxybutanoyl]amino]-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,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]3O[C@H](C)[C@@H](O)[C@H](NC(=O)C[C@@H](C)O)[C@H]3O)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C20H33N3O16P2/c1-8-6-23(20(30)22-18(8)29)14-5-11(25)12(37-14)7-35-40(31,32)39-41(33,34)38-19-17(28)15(16(27)10(3)36-19)21-13(26)4-9(2)24/h6,9-12,14-17,19,24-25,27-28H,4-5,7H2,1-3H3,(H,21,26)(H,31,32)(H,33,34)(H,22,29,30)/t9-,10-,11+,12-,14-,15+,16-,17-,19-/m1/s1
• InChIKey: SFDGKYQEVYNQBU-VTFQMSFESA-N
• XLogP: -2.53
• TPSA: 285.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	633.44
LogP ≤ 5	-2.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-[[(3R)-3-hydroxybutanoyl]amino]-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate (CID 121232437) is [(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-[[(3R)-3-hydroxybutanoyl]amino]-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,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,3R,4S,5S,6R)-3,5-dihydroxy-4-[[(3R)-3-hydroxybutanoyl]amino]-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate?

The canonical SMILES for [(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-[[(3R)-3-hydroxybutanoyl]amino]-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,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]3O[C@H](C)[C@@H](O)[C@H](NC(=O)C[C@@H](C)O)[C@H]3O)O2)c(=O)[nH]c1=O.

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

The InChIKey is SFDGKYQEVYNQBU-VTFQMSFESA-N. The full InChI is InChI=1S/C20H33N3O16P2/c1-8-6-23(20(30)22-18(8)29)14-5-11(25)12(37-14)7-35-40(31,32)39-41(33,34)38-19-17(28)15(16(27)10(3)36-19)21-13(26)4-9(2)24/h6,9-12,14-17,19,24-25,27-28H,4-5,7H2,1-3H3,(H,21,26)(H,31,32)(H,33,34)(H,22,29,30)/t9-,10-,11+,12-,14-,15+,16-,17-,19-/m1/s1.

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

[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-[[(3R)-3-hydroxybutanoyl]amino]-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate has a molecular weight of 633.44 g/mol, XLogP of -2.53, 11 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-[[(3R)-3-hydroxybutanoyl]amino]-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate is sourced from PubChem (CID 121232437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).