4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide

C18H28N5O8P — CID 126562816

About 4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide

4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 126562816) has the molecular formula C18H28N5O8P and a molecular weight of 473.42 g/mol. Its IUPAC name is 4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
• PubChem CID: 126562816
• Molecular Formula: C18H28N5O8P
• Molecular Weight: 473.42 g/mol
• Exact Mass: 473.17
• IUPAC Name: 4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
• SMILES: CCOP(=O)(COC[C@H]1O[C@@H](n2cc(C(N)=O)c3c(N)nc(C)nc32)[C@H](O)[C@@H]1O)OCC
• InChI: InChI=1S/C18H28N5O8P/c1-4-29-32(27,30-5-2)8-28-7-11-13(24)14(25)18(31-11)23-6-10(16(20)26)12-15(19)21-9(3)22-17(12)23/h6,11,13-14,18,24-25H,4-5,7-8H2,1-3H3,(H2,20,26)(H2,19,21,22)/t11-,13-,14-,18-/m1/s1
• InChIKey: BOMDZOGINNORGT-XWXWGSFUSA-N
• XLogP: 0.28
• TPSA: 194.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.42
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	4
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 4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide?

The IUPAC name of 4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 126562816) is 4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide?

The canonical SMILES for 4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide is CCOP(=O)(COC[C@H]1O[C@@H](n2cc(C(N)=O)c3c(N)nc(C)nc32)[C@H](O)[C@@H]1O)OCC.

What is the InChIKey of 4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide?

The InChIKey is BOMDZOGINNORGT-XWXWGSFUSA-N. The full InChI is InChI=1S/C18H28N5O8P/c1-4-29-32(27,30-5-2)8-28-7-11-13(24)14(25)18(31-11)23-6-10(16(20)26)12-15(19)21-9(3)22-17(12)23/h6,11,13-14,18,24-25H,4-5,7-8H2,1-3H3,(H2,20,26)(H2,19,21,22)/t11-,13-,14-,18-/m1/s1.

What are the key properties of 4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide?

4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 473.42 g/mol, XLogP of 0.28, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 126562816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).