(3R,4R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

C15H26N2O18P2 — CID 137443131

About (3R,4R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

(3R,4R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 137443131) has the molecular formula C15H26N2O18P2 and a molecular weight of 584.32 g/mol. Its IUPAC name is (3R,4R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: (3R,4R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• PubChem CID: 137443131
• Molecular Formula: C15H26N2O18P2
• Molecular Weight: 584.32 g/mol
• Exact Mass: 584.07
• IUPAC Name: (3R,4R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.OCC(O)[C@@H]1OC(O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C9H14N2O12P2.C6H12O6/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18;7-1-2(8)5-3(9)4(10)6(11)12-5/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18);2-11H,1H2/t4-,6-,7-,8-;2?,3-,4-,5+,6?/m11/s1
• InChIKey: UYZGGUJXDCGTKS-YNSXZKEKSA-N
• XLogP: -5.84
• TPSA: 328.22 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	584.32
LogP ≤ 5	-5.84
H-Bond Donors ≤ 5	11
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 (3R,4R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The IUPAC name of (3R,4R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 137443131) is (3R,4R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

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

The canonical SMILES for (3R,4R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.OCC(O)[C@@H]1OC(O)[C@H](O)[C@H]1O.

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

The InChIKey is UYZGGUJXDCGTKS-YNSXZKEKSA-N. The full InChI is InChI=1S/C9H14N2O12P2.C6H12O6/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18;7-1-2(8)5-3(9)4(10)6(11)12-5/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18);2-11H,1H2/t4-,6-,7-,8-;2?,3-,4-,5+,6?/m11/s1.

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

(3R,4R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 584.32 g/mol, XLogP of -5.84, 8 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 137443131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).