[[(2R,5R)-3,4-dihydroxy-5-[3-[[4-(2-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

About [[(2R,5R)-3,4-dihydroxy-5-[3-[[4-(2-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,5R)-3,4-dihydroxy-5-[3-[[4-(2-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 153318932) has the molecular formula C22H26N3O15P3 and a molecular weight of 665.38 g/mol. Its IUPAC name is [[(2R,5R)-3,4-dihydroxy-5-[3-[[4-(2-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name	[[(2R,5R)-3,4-dihydroxy-5-[3-[[4-(2-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID	153318932
Molecular Formula	C22H26N3O15P3
Molecular Weight	665.38 g/mol
Exact Mass	665.06
IUPAC Name	[[(2R,5R)-3,4-dihydroxy-5-[3-[[4-(2-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES	Cc1ccccc1-c1ccnc(Cn2c(=O)ccn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3O)c2=O)c1
InChI	InChI=1S/C22H26N3O15P3/c1-13-4-2-3-5-16(13)14-6-8-23-15(10-14)11-25-18(26)7-9-24(22(25)29)21-20(28)19(27)17(38-21)12-37-42(33,34)40-43(35,36)39-41(30,31)32/h2-10,17,19-21,27-28H,11-12H2,1H3,(H,33,34)(H,35,36)(H2,30,31,32)/t17-,19?,20?,21-/m1/s1
InChIKey	UFVQKPZMLNZFGY-WYNBGMTASA-N
XLogP	0.39
TPSA	266.40 Å²
H-Bond Donors	6
H-Bond Acceptors	14
Rotatable Bonds	11
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.38
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-3,4-dihydroxy-5-[3-[[4-(2-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,5R)-3,4-dihydroxy-5-[3-[[4-(2-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 153318932) is [[(2R,5R)-3,4-dihydroxy-5-[3-[[4-(2-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,5R)-3,4-dihydroxy-5-[3-[[4-(2-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,5R)-3,4-dihydroxy-5-[3-[[4-(2-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cc1ccccc1-c1ccnc(Cn2c(=O)ccn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3O)c2=O)c1.

What is the InChIKey of [[(2R,5R)-3,4-dihydroxy-5-[3-[[4-(2-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is UFVQKPZMLNZFGY-WYNBGMTASA-N. The full InChI is InChI=1S/C22H26N3O15P3/c1-13-4-2-3-5-16(13)14-6-8-23-15(10-14)11-25-18(26)7-9-24(22(25)29)21-20(28)19(27)17(38-21)12-37-42(33,34)40-43(35,36)39-41(30,31)32/h2-10,17,19-21,27-28H,11-12H2,1H3,(H,33,34)(H,35,36)(H2,30,31,32)/t17-,19?,20?,21-/m1/s1.

What are the key properties of [[(2R,5R)-3,4-dihydroxy-5-[3-[[4-(2-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,5R)-3,4-dihydroxy-5-[3-[[4-(2-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 665.38 g/mol, XLogP of 0.39, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5R)-3,4-dihydroxy-5-[3-[[4-(2-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 153318932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).