N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[[(2S,4R,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phosphorosooxyoxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(sulfanyloxymethyl)oxolan-2-yl]purin-6-yl]benzamide

C34H37N11O11P2S2 — CID 153455329

About N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[[(2S,4R,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phosphorosooxyoxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(sulfanyloxymethyl)oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[[(2S,4R,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phosphorosooxyoxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(sulfanyloxymethyl)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 153455329) has the molecular formula C34H37N11O11P2S2 and a molecular weight of 901.82 g/mol. Its IUPAC name is N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[[(2S,4R,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phosphorosooxyoxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(sulfanyloxymethyl)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[[(2S,4R,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phosphorosooxyoxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(sulfanyloxymethyl)oxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 153455329
• Molecular Formula: C34H37N11O11P2S2
• Molecular Weight: 901.82 g/mol
• Exact Mass: 901.16
• IUPAC Name: N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[[(2S,4R,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phosphorosooxyoxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(sulfanyloxymethyl)oxolan-2-yl]purin-6-yl]benzamide
• SMILES: CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=S)(OCCC#N)O[C@H]3C[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3COS)C[C@H]2OP=O)c(=O)[nH]1
• InChI: InChI=1S/C34H37N11O11P2S2/c1-18(2)30(46)42-34-41-29-26(32(48)43-34)39-17-45(29)33-22(55-57-49)11-20(53-33)13-51-58(60,50-10-6-9-35)56-21-12-24(54-23(21)14-52-59)44-16-38-25-27(36-15-37-28(25)44)40-31(47)19-7-4-3-5-8-19/h3-5,7-8,15-18,20-24,33,59H,6,10-14H2,1-2H3,(H,36,37,40,47)(H2,41,42,43,46,48)/t20-,21-,22+,23+,24+,33+,58?/m0/s1
• InChIKey: QJZGQLNMQQTXKZ-NQZJDWLCSA-N
• XLogP: 4.39
• TPSA: 270.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.82
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[[(2S,4R,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phosphorosooxyoxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(sulfanyloxymethyl)oxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[[(2S,4R,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phosphorosooxyoxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(sulfanyloxymethyl)oxolan-2-yl]purin-6-yl]benzamide (CID 153455329) is N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[[(2S,4R,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phosphorosooxyoxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(sulfanyloxymethyl)oxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[[(2S,4R,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phosphorosooxyoxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(sulfanyloxymethyl)oxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[[(2S,4R,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phosphorosooxyoxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(sulfanyloxymethyl)oxolan-2-yl]purin-6-yl]benzamide is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=S)(OCCC#N)O[C@H]3C[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3COS)C[C@H]2OP=O)c(=O)[nH]1.

What is the InChIKey of N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[[(2S,4R,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phosphorosooxyoxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(sulfanyloxymethyl)oxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is QJZGQLNMQQTXKZ-NQZJDWLCSA-N. The full InChI is InChI=1S/C34H37N11O11P2S2/c1-18(2)30(46)42-34-41-29-26(32(48)43-34)39-17-45(29)33-22(55-57-49)11-20(53-33)13-51-58(60,50-10-6-9-35)56-21-12-24(54-23(21)14-52-59)44-16-38-25-27(36-15-37-28(25)44)40-31(47)19-7-4-3-5-8-19/h3-5,7-8,15-18,20-24,33,59H,6,10-14H2,1-2H3,(H,36,37,40,47)(H2,41,42,43,46,48)/t20-,21-,22+,23+,24+,33+,58?/m0/s1.

What are the key properties of N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[[(2S,4R,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phosphorosooxyoxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(sulfanyloxymethyl)oxolan-2-yl]purin-6-yl]benzamide?

N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[[(2S,4R,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phosphorosooxyoxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(sulfanyloxymethyl)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 901.82 g/mol, XLogP of 4.39, 18 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[[(2S,4R,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phosphorosooxyoxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(sulfanyloxymethyl)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 153455329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).