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

C17H26N5O7P — CID 126578511

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

4-amino-7-[(2R,3R,4S,5S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 126578511) has the molecular formula C17H26N5O7P and a molecular weight of 443.40 g/mol. Its IUPAC name is 4-amino-7-[(2R,3R,4S,5S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-amino-7-[(2R,3R,4S,5S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
• PubChem CID: 126578511
• Molecular Formula: C17H26N5O7P
• Molecular Weight: 443.40 g/mol
• Exact Mass: 443.16
• IUPAC Name: 4-amino-7-[(2R,3R,4S,5S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
• SMILES: CCOP(=O)(C[C@H]1O[C@@H](n2cc(C(N)=O)c3c(N)nc(C)nc32)[C@H](O)[C@@H]1O)OCC
• InChI: InChI=1S/C17H26N5O7P/c1-4-27-30(26,28-5-2)7-10-12(23)13(24)17(29-10)22-6-9(15(19)25)11-14(18)20-8(3)21-16(11)22/h6,10,12-13,17,23-24H,4-5,7H2,1-3H3,(H2,19,25)(H2,18,20,21)/t10-,12-,13-,17-/m1/s1
• InChIKey: RCZSOPDBRMAIBU-CNEMSGBDSA-N
• XLogP: 0.31
• TPSA: 185.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.40
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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,5S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide?

The IUPAC name of 4-amino-7-[(2R,3R,4S,5S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 126578511) is 4-amino-7-[(2R,3R,4S,5S)-5-(diethoxyphosphorylmethyl)-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,5S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide?

The canonical SMILES for 4-amino-7-[(2R,3R,4S,5S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide is CCOP(=O)(C[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,5S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide?

The InChIKey is RCZSOPDBRMAIBU-CNEMSGBDSA-N. The full InChI is InChI=1S/C17H26N5O7P/c1-4-27-30(26,28-5-2)7-10-12(23)13(24)17(29-10)22-6-9(15(19)25)11-14(18)20-8(3)21-16(11)22/h6,10,12-13,17,23-24H,4-5,7H2,1-3H3,(H2,19,25)(H2,18,20,21)/t10-,12-,13-,17-/m1/s1.

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

4-amino-7-[(2R,3R,4S,5S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 443.40 g/mol, XLogP of 0.31, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-[(2R,3R,4S,5S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 126578511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).