N-[7-[(2R,4S,5S)-4-[(5S)-2-(2-cyanoethoxy)-3-hydroxy-5-methoxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]heptyl]-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide

C38H46N10O8 — CID 174086561

About N-[7-[(2R,4S,5S)-4-[(5S)-2-(2-cyanoethoxy)-3-hydroxy-5-methoxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]heptyl]-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide

N-[7-[(2R,4S,5S)-4-[(5S)-2-(2-cyanoethoxy)-3-hydroxy-5-methoxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]heptyl]-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide (PubChem CID 174086561) has the molecular formula C38H46N10O8 and a molecular weight of 770.85 g/mol. Its IUPAC name is N-[7-[(2R,4S,5S)-4-[(5S)-2-(2-cyanoethoxy)-3-hydroxy-5-methoxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]heptyl]-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[7-[(2R,4S,5S)-4-[(5S)-2-(2-cyanoethoxy)-3-hydroxy-5-methoxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]heptyl]-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
• PubChem CID: 174086561
• Molecular Formula: C38H46N10O8
• Molecular Weight: 770.85 g/mol
• Exact Mass: 770.35
• IUPAC Name: N-[7-[(2R,4S,5S)-4-[(5S)-2-(2-cyanoethoxy)-3-hydroxy-5-methoxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]heptyl]-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
• SMILES: CO[C@@H](CCn1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21)CC(O)C(C[C@H]1C[C@H](n2ccc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO)OCCC#N
• InChI: InChI=1S/C38H46N10O8/c1-22(2)35(51)45-38-44-34-31(37(53)46-38)42-21-47(34)13-10-25(54-3)18-27(50)28(55-15-7-12-39)16-24-17-30(56-29(24)19-49)48-14-11-26-32(40-20-41-33(26)48)43-36(52)23-8-5-4-6-9-23/h4-6,8-9,11,14,20-22,24-25,27-30,49-50H,7,10,13,15-19H2,1-3H3,(H,40,41,43,52)(H2,44,45,46,51,53)/t24-,25-,27?,28?,29+,30+/m0/s1
• InChIKey: WKONMNARCFZZSL-HGSOXQERSA-N
• XLogP: 3.15
• TPSA: 244.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.85
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-[(2R,4S,5S)-4-[(5S)-2-(2-cyanoethoxy)-3-hydroxy-5-methoxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]heptyl]-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?

The IUPAC name of N-[7-[(2R,4S,5S)-4-[(5S)-2-(2-cyanoethoxy)-3-hydroxy-5-methoxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]heptyl]-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide (CID 174086561) is N-[7-[(2R,4S,5S)-4-[(5S)-2-(2-cyanoethoxy)-3-hydroxy-5-methoxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]heptyl]-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[7-[(2R,4S,5S)-4-[(5S)-2-(2-cyanoethoxy)-3-hydroxy-5-methoxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]heptyl]-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?

The canonical SMILES for N-[7-[(2R,4S,5S)-4-[(5S)-2-(2-cyanoethoxy)-3-hydroxy-5-methoxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]heptyl]-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide is CO[C@@H](CCn1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21)CC(O)C(C[C@H]1C[C@H](n2ccc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO)OCCC#N.

What is the InChIKey of N-[7-[(2R,4S,5S)-4-[(5S)-2-(2-cyanoethoxy)-3-hydroxy-5-methoxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]heptyl]-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?

The InChIKey is WKONMNARCFZZSL-HGSOXQERSA-N. The full InChI is InChI=1S/C38H46N10O8/c1-22(2)35(51)45-38-44-34-31(37(53)46-38)42-21-47(34)13-10-25(54-3)18-27(50)28(55-15-7-12-39)16-24-17-30(56-29(24)19-49)48-14-11-26-32(40-20-41-33(26)48)43-36(52)23-8-5-4-6-9-23/h4-6,8-9,11,14,20-22,24-25,27-30,49-50H,7,10,13,15-19H2,1-3H3,(H,40,41,43,52)(H2,44,45,46,51,53)/t24-,25-,27?,28?,29+,30+/m0/s1.

What are the key properties of N-[7-[(2R,4S,5S)-4-[(5S)-2-(2-cyanoethoxy)-3-hydroxy-5-methoxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]heptyl]-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?

N-[7-[(2R,4S,5S)-4-[(5S)-2-(2-cyanoethoxy)-3-hydroxy-5-methoxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]heptyl]-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide has a molecular weight of 770.85 g/mol, XLogP of 3.15, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[(2R,4S,5S)-4-[(5S)-2-(2-cyanoethoxy)-3-hydroxy-5-methoxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]heptyl]-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 174086561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).