[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[5-(hydroxymethyl)thiophen-2-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate

C14H18N2O13P2S — CID 70680558

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[5-(hydroxymethyl)thiophen-2-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[5-(hydroxymethyl)thiophen-2-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 70680558) has the molecular formula C14H18N2O13P2S and a molecular weight of 516.31 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[5-(hydroxymethyl)thiophen-2-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[5-(hydroxymethyl)thiophen-2-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
• PubChem CID: 70680558
• Molecular Formula: C14H18N2O13P2S
• Molecular Weight: 516.31 g/mol
• Exact Mass: 516.00
• IUPAC Name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[5-(hydroxymethyl)thiophen-2-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES: O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1-c1ccc(CO)s1
• InChI: InChI=1S/C14H18N2O13P2S/c17-4-6-1-2-9(32-6)7-3-16(14(21)15-12(7)20)13-11(19)10(18)8(28-13)5-27-31(25,26)29-30(22,23)24/h1-3,8,10-11,13,17-19H,4-5H2,(H,25,26)(H,15,20,21)(H2,22,23,24)/t8-,10-,11-,13-/m1/s1
• InChIKey: YPAFLCRBHBOZIB-UORFTKCHSA-N
• XLogP: -1.40
• TPSA: 238.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	516.31
LogP ≤ 5	-1.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[5-(hydroxymethyl)thiophen-2-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[5-(hydroxymethyl)thiophen-2-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate (CID 70680558) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[5-(hydroxymethyl)thiophen-2-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[5-(hydroxymethyl)thiophen-2-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[5-(hydroxymethyl)thiophen-2-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate is O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1-c1ccc(CO)s1.

What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[5-(hydroxymethyl)thiophen-2-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate?

The InChIKey is YPAFLCRBHBOZIB-UORFTKCHSA-N. The full InChI is InChI=1S/C14H18N2O13P2S/c17-4-6-1-2-9(32-6)7-3-16(14(21)15-12(7)20)13-11(19)10(18)8(28-13)5-27-31(25,26)29-30(22,23)24/h1-3,8,10-11,13,17-19H,4-5H2,(H,25,26)(H,15,20,21)(H2,22,23,24)/t8-,10-,11-,13-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[5-(hydroxymethyl)thiophen-2-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate?

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[5-(hydroxymethyl)thiophen-2-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 516.31 g/mol, XLogP of -1.40, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[5-(hydroxymethyl)thiophen-2-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 70680558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).