[[(2R,3R,5R)-5-(4-amino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate

C18H25N4O12P3 — CID 118982951

About [[(2R,3R,5R)-5-(4-amino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate

[[(2R,3R,5R)-5-(4-amino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate (PubChem CID 118982951) has the molecular formula C18H25N4O12P3 and a molecular weight of 582.34 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-(4-amino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-(4-amino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
• PubChem CID: 118982951
• Molecular Formula: C18H25N4O12P3
• Molecular Weight: 582.34 g/mol
• Exact Mass: 582.07
• IUPAC Name: [[(2R,3R,5R)-5-(4-amino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
• SMILES: C=CCO[C@@H]1C[C@H](n2cc(C#CC)c3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OC
• InChI: InChI=1S/C18H25N4O12P3/c1-4-6-12-9-22(18-16(12)17(19)20-11-21-18)15-8-13(30-7-5-2)14(32-15)10-31-36(25,26)34-37(27,28)33-35(23,24)29-3/h5,9,11,13-15H,2,7-8,10H2,1,3H3,(H,23,24)(H,25,26)(H,27,28)(H2,19,20,21)/t13-,14-,15-/m1/s1
• InChIKey: HGQNTIJMKLDWFP-RBSFLKMASA-N
• XLogP: 2.24
• TPSA: 224.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.34
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-5-(4-amino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate?

The IUPAC name of [[(2R,3R,5R)-5-(4-amino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate (CID 118982951) is [[(2R,3R,5R)-5-(4-amino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3R,5R)-5-(4-amino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate?

The canonical SMILES for [[(2R,3R,5R)-5-(4-amino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate is C=CCO[C@@H]1C[C@H](n2cc(C#CC)c3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OC.

What is the InChIKey of [[(2R,3R,5R)-5-(4-amino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate?

The InChIKey is HGQNTIJMKLDWFP-RBSFLKMASA-N. The full InChI is InChI=1S/C18H25N4O12P3/c1-4-6-12-9-22(18-16(12)17(19)20-11-21-18)15-8-13(30-7-5-2)14(32-15)10-31-36(25,26)34-37(27,28)33-35(23,24)29-3/h5,9,11,13-15H,2,7-8,10H2,1,3H3,(H,23,24)(H,25,26)(H,27,28)(H2,19,20,21)/t13-,14-,15-/m1/s1.

What are the key properties of [[(2R,3R,5R)-5-(4-amino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate?

[[(2R,3R,5R)-5-(4-amino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate has a molecular weight of 582.34 g/mol, XLogP of 2.24, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-5-(4-amino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 118982951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).