[[(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-3-(hydroxymethyl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C13H21N4O14P3 — CID 147226990

About [[(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-3-(hydroxymethyl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-3-(hydroxymethyl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 147226990) has the molecular formula C13H21N4O14P3 and a molecular weight of 550.25 g/mol. Its IUPAC name is [[(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-3-(hydroxymethyl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-3-(hydroxymethyl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 147226990
• Molecular Formula: C13H21N4O14P3
• Molecular Weight: 550.25 g/mol
• Exact Mass: 550.03
• IUPAC Name: [[(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-3-(hydroxymethyl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC1(O)C(CO)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C13H21N4O14P3/c1-13(20)7(4-18)8(5-28-33(24,25)31-34(26,27)30-32(21,22)23)29-11(13)17-3-2-6-9(17)15-12(14)16-10(6)19/h2-3,7-8,11,18,20H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23)(H3,14,15,16,19)/t7?,8-,11-,13?/m1/s1
• InChIKey: CIECRRUUNCMYEE-DPFAWHCBSA-N
• XLogP: -1.09
• TPSA: 286.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	550.25
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-3-(hydroxymethyl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-3-(hydroxymethyl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 147226990) is [[(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-3-(hydroxymethyl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-3-(hydroxymethyl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-3-(hydroxymethyl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC1(O)C(CO)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc2c(=O)[nH]c(N)nc21.

What is the InChIKey of [[(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-3-(hydroxymethyl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is CIECRRUUNCMYEE-DPFAWHCBSA-N. The full InChI is InChI=1S/C13H21N4O14P3/c1-13(20)7(4-18)8(5-28-33(24,25)31-34(26,27)30-32(21,22)23)29-11(13)17-3-2-6-9(17)15-12(14)16-10(6)19/h2-3,7-8,11,18,20H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23)(H3,14,15,16,19)/t7?,8-,11-,13?/m1/s1.

What are the key properties of [[(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-3-(hydroxymethyl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-3-(hydroxymethyl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 550.25 g/mol, XLogP of -1.09, 9 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-3-(hydroxymethyl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 147226990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).