[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H18N3O14P3 — CID 122543510

About [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 122543510) has the molecular formula C12H18N3O14P3 and a molecular weight of 521.21 g/mol. Its IUPAC name is [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 122543510
• Molecular Formula: C12H18N3O14P3
• Molecular Weight: 521.21 g/mol
• Exact Mass: 521.00
• IUPAC Name: [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Cc1cc2cn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]3O)c(=O)nc2[nH]1
• InChI: InChI=1S/C12H18N3O14P3/c1-5-2-6-3-15(12(18)14-10(6)13-5)11-9(17)8(16)7(27-11)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,7-9,11,16-17H,4H2,1H3,(H,22,23)(H,24,25)(H,13,14,18)(H2,19,20,21)/t7-,8?,9+,11-/m1/s1
• InChIKey: HFQXGSGFVYMOEZ-IPILIZDMSA-N
• XLogP: -1.00
• TPSA: 260.19 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	521.21
LogP ≤ 5	-1.00
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,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 122543510) is [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cc1cc2cn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]3O)c(=O)nc2[nH]1.

What is the InChIKey of [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is HFQXGSGFVYMOEZ-IPILIZDMSA-N. The full InChI is InChI=1S/C12H18N3O14P3/c1-5-2-6-3-15(12(18)14-10(6)13-5)11-9(17)8(16)7(27-11)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,7-9,11,16-17H,4H2,1H3,(H,22,23)(H,24,25)(H,13,14,18)(H2,19,20,21)/t7-,8?,9+,11-/m1/s1.

What are the key properties of [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 521.21 g/mol, XLogP of -1.00, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 122543510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).