1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]-phosphonooxyphosphinic acid

C15H26N2O18P2 — CID 87279030

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]-phosphonooxyphosphinic acid

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]-phosphonooxyphosphinic acid (PubChem CID 87279030) has the molecular formula C15H26N2O18P2 and a molecular weight of 584.32 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]-phosphonooxyphosphinic acid.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]-phosphonooxyphosphinic acid
• PubChem CID: 87279030
• Molecular Formula: C15H26N2O18P2
• Molecular Weight: 584.32 g/mol
• Exact Mass: 584.07
• IUPAC Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]-phosphonooxyphosphinic acid
• SMILES: O=C([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)P(=O)(O)OP(=O)(O)O.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C9H12N2O6.C6H14O12P2/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;7-1-2(8)3(9)4(10)5(11)6(12)19(13,14)18-20(15,16)17/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);2-5,7-11H,1H2,(H,13,14)(H2,15,16,17)/t4-,6-,7-,8-;2-,3+,4+,5-/m11/s1
• InChIKey: BDARUPOQSSRKQF-YAGSFYHNSA-N
• XLogP: -6.61
• TPSA: 347.06 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	584.32
LogP ≤ 5	-6.61
H-Bond Donors ≤ 5	12
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 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]-phosphonooxyphosphinic acid?

The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]-phosphonooxyphosphinic acid (CID 87279030) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]-phosphonooxyphosphinic acid.

What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]-phosphonooxyphosphinic acid?

The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]-phosphonooxyphosphinic acid is O=C([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)P(=O)(O)OP(=O)(O)O.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.

What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]-phosphonooxyphosphinic acid?

The InChIKey is BDARUPOQSSRKQF-YAGSFYHNSA-N. The full InChI is InChI=1S/C9H12N2O6.C6H14O12P2/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;7-1-2(8)3(9)4(10)5(11)6(12)19(13,14)18-20(15,16)17/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);2-5,7-11H,1H2,(H,13,14)(H2,15,16,17)/t4-,6-,7-,8-;2-,3+,4+,5-/m11/s1.

What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]-phosphonooxyphosphinic acid?

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]-phosphonooxyphosphinic acid has a molecular weight of 584.32 g/mol, XLogP of -6.61, 10 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]-phosphonooxyphosphinic acid is sourced from PubChem (CID 87279030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).