[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3S)-4-methoxybutane-1,2,3-triol

C14H27N3O15P2 — CID 137373809

About [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3S)-4-methoxybutane-1,2,3-triol

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3S)-4-methoxybutane-1,2,3-triol (PubChem CID 137373809) has the molecular formula C14H27N3O15P2 and a molecular weight of 539.32 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3S)-4-methoxybutane-1,2,3-triol.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3S)-4-methoxybutane-1,2,3-triol
• PubChem CID: 137373809
• Molecular Formula: C14H27N3O15P2
• Molecular Weight: 539.32 g/mol
• Exact Mass: 539.09
• IUPAC Name: [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3S)-4-methoxybutane-1,2,3-triol
• SMILES: COC[C@H](O)[C@H](O)CO.Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
• InChI: InChI=1S/C9H15N3O11P2.C5H12O4/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18;1-9-3-5(8)4(7)2-6/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18);4-8H,2-3H2,1H3/t4-,6-,7-,8-;4-,5+/m11/s1
• InChIKey: QPPVPPAVYQZNCY-UDTCSSHRSA-N
• XLogP: -3.98
• TPSA: 293.81 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	539.32
LogP ≤ 5	-3.98
H-Bond Donors ≤ 5	9
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,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3S)-4-methoxybutane-1,2,3-triol?

The IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3S)-4-methoxybutane-1,2,3-triol (CID 137373809) is [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3S)-4-methoxybutane-1,2,3-triol.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3S)-4-methoxybutane-1,2,3-triol?

The canonical SMILES for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3S)-4-methoxybutane-1,2,3-triol is COC[C@H](O)[C@H](O)CO.Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1.

What is the InChIKey of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3S)-4-methoxybutane-1,2,3-triol?

The InChIKey is QPPVPPAVYQZNCY-UDTCSSHRSA-N. The full InChI is InChI=1S/C9H15N3O11P2.C5H12O4/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18;1-9-3-5(8)4(7)2-6/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18);4-8H,2-3H2,1H3/t4-,6-,7-,8-;4-,5+/m11/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3S)-4-methoxybutane-1,2,3-triol?

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3S)-4-methoxybutane-1,2,3-triol has a molecular weight of 539.32 g/mol, XLogP of -3.98, 10 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3S)-4-methoxybutane-1,2,3-triol is sourced from PubChem (CID 137373809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).