[(2S,4S)-3,4-dihydroxy-6-methyloxan-2-yl] [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C15H24N2O15P2 — CID 59997770

About [(2S,4S)-3,4-dihydroxy-6-methyloxan-2-yl] [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

[(2S,4S)-3,4-dihydroxy-6-methyloxan-2-yl] [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 59997770) has the molecular formula C15H24N2O15P2 and a molecular weight of 534.30 g/mol. Its IUPAC name is [(2S,4S)-3,4-dihydroxy-6-methyloxan-2-yl] [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,4S)-3,4-dihydroxy-6-methyloxan-2-yl] [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 59997770
• Molecular Formula: C15H24N2O15P2
• Molecular Weight: 534.30 g/mol
• Exact Mass: 534.07
• IUPAC Name: [(2S,4S)-3,4-dihydroxy-6-methyloxan-2-yl] [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: CC1C[C@H](O)C(O)[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C(O)[C@H]2O)O1
• InChI: InChI=1S/C15H24N2O15P2/c1-6-4-7(18)10(20)14(29-6)31-34(26,27)32-33(24,25)28-5-8-11(21)12(22)13(30-8)17-3-2-9(19)16-15(17)23/h2-3,6-8,10-14,18,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H,16,19,23)/t6?,7-,8+,10?,11-,12?,13+,14-/m0/s1
• InChIKey: WGJBKSHZBKTFSN-ZDBAOUJNSA-N
• XLogP: -2.74
• TPSA: 256.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	534.30
LogP ≤ 5	-2.74
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 [(2S,4S)-3,4-dihydroxy-6-methyloxan-2-yl] [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [(2S,4S)-3,4-dihydroxy-6-methyloxan-2-yl] [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 59997770) is [(2S,4S)-3,4-dihydroxy-6-methyloxan-2-yl] [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [(2S,4S)-3,4-dihydroxy-6-methyloxan-2-yl] [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [(2S,4S)-3,4-dihydroxy-6-methyloxan-2-yl] [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is CC1C[C@H](O)C(O)[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C(O)[C@H]2O)O1.

What is the InChIKey of [(2S,4S)-3,4-dihydroxy-6-methyloxan-2-yl] [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is WGJBKSHZBKTFSN-ZDBAOUJNSA-N. The full InChI is InChI=1S/C15H24N2O15P2/c1-6-4-7(18)10(20)14(29-6)31-34(26,27)32-33(24,25)28-5-8-11(21)12(22)13(30-8)17-3-2-9(19)16-15(17)23/h2-3,6-8,10-14,18,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H,16,19,23)/t6?,7-,8+,10?,11-,12?,13+,14-/m0/s1.

What are the key properties of [(2S,4S)-3,4-dihydroxy-6-methyloxan-2-yl] [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

[(2S,4S)-3,4-dihydroxy-6-methyloxan-2-yl] [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 534.30 g/mol, XLogP of -2.74, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S)-3,4-dihydroxy-6-methyloxan-2-yl] [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 59997770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).