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

C15H26N4O15P2 — CID 89111998

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

[(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl] [[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 89111998) has the molecular formula C15H26N4O15P2 and a molecular weight of 564.33 g/mol. Its IUPAC name is [(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl] [[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl] [[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 89111998
• Molecular Formula: C15H26N4O15P2
• Molecular Weight: 564.33 g/mol
• Exact Mass: 564.09
• IUPAC Name: [(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl] [[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: NCC1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C(O)C2O)C(N)C(O)[C@@H]1O
• InChI: InChI=1S/C15H26N4O15P2/c16-3-5-9(21)11(23)8(17)14(32-5)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)19-2-1-7(20)18-15(19)25/h1-2,5-6,8-14,21-24H,3-4,16-17H2,(H,26,27)(H,28,29)(H,18,20,25)/t5?,6-,8?,9-,10?,11?,12?,13-,14-/m1/s1
• InChIKey: PDJWIEWRKARHLI-UMFFSFSXSA-N
• XLogP: -4.86
• TPSA: 308.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	564.33
LogP ≤ 5	-4.86
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl] [[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl] [[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 89111998) is [(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl] [[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

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

The canonical SMILES for [(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl] [[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is NCC1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C(O)C2O)C(N)C(O)[C@@H]1O.

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

The InChIKey is PDJWIEWRKARHLI-UMFFSFSXSA-N. The full InChI is InChI=1S/C15H26N4O15P2/c16-3-5-9(21)11(23)8(17)14(32-5)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)19-2-1-7(20)18-15(19)25/h1-2,5-6,8-14,21-24H,3-4,16-17H2,(H,26,27)(H,28,29)(H,18,20,25)/t5?,6-,8?,9-,10?,11?,12?,13-,14-/m1/s1.

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

[(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl] [[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 564.33 g/mol, XLogP of -4.86, 9 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl] [[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 89111998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).