[[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H14N5O14P3 — CID 135445733

About [[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 135445733) has the molecular formula C10H14N5O14P3 and a molecular weight of 521.17 g/mol. Its IUPAC name is [[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 135445733
• Molecular Formula: C10H14N5O14P3
• Molecular Weight: 521.17 g/mol
• Exact Mass: 520.98
• IUPAC Name: [[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Nc1nc2c(ncn2[C@@H](C=O)O[C@H](C=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(=O)[nH]1
• InChI: InChI=1S/C10H14N5O14P3/c11-10-13-8-7(9(18)14-10)12-4-15(8)6(2-17)27-5(1-16)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-2,4-6H,3H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t5-,6-/m1/s1
• InChIKey: WLWJABWDNIDWJX-PHDIDXHHSA-N
• XLogP: -1.67
• TPSA: 292.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	521.17
LogP ≤ 5	-1.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 135445733) is [[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1nc2c(ncn2[C@@H](C=O)O[C@H](C=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(=O)[nH]1.

What is the InChIKey of [[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is WLWJABWDNIDWJX-PHDIDXHHSA-N. The full InChI is InChI=1S/C10H14N5O14P3/c11-10-13-8-7(9(18)14-10)12-4-15(8)6(2-17)27-5(1-16)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-2,4-6H,3H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t5-,6-/m1/s1.

What are the key properties of [[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 521.17 g/mol, XLogP of -1.67, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 135445733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).