benzyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate

C37H43N6O9P — CID 135873974

About benzyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate

benzyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate (PubChem CID 135873974) has the molecular formula C37H43N6O9P and a molecular weight of 746.76 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate
• PubChem CID: 135873974
• Molecular Formula: C37H43N6O9P
• Molecular Weight: 746.76 g/mol
• Exact Mass: 746.28
• IUPAC Name: benzyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate
• SMILES: CC(C)C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@]2(C)OC(C)(C)O[C@H]12)Oc1cccc2ccccc12)C(=O)OCc1ccccc1
• InChI: InChI=1S/C37H43N6O9P/c1-22(2)18-26(33(45)47-19-23-12-7-6-8-13-23)42-53(46,51-27-17-11-15-24-14-9-10-16-25(24)27)48-20-28-30-37(5,52-36(3,4)50-30)34(49-28)43-21-39-29-31(43)40-35(38)41-32(29)44/h6-17,21-22,26,28,30,34H,18-20H2,1-5H3,(H,42,46)(H3,38,40,41,44)/t26-,28+,30+,34+,37+,53?/m0/s1
• InChIKey: CAMXGRQEADPHSF-IIMPHMPGSA-N
• XLogP: 5.61
• TPSA: 191.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.76
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate?

The IUPAC name of benzyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate (CID 135873974) is benzyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate.

What is the SMILES notation for benzyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate?

The canonical SMILES for benzyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate is CC(C)C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@]2(C)OC(C)(C)O[C@H]12)Oc1cccc2ccccc12)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate?

The InChIKey is CAMXGRQEADPHSF-IIMPHMPGSA-N. The full InChI is InChI=1S/C37H43N6O9P/c1-22(2)18-26(33(45)47-19-23-12-7-6-8-13-23)42-53(46,51-27-17-11-15-24-14-9-10-16-25(24)27)48-20-28-30-37(5,52-36(3,4)50-30)34(49-28)43-21-39-29-31(43)40-35(38)41-32(29)44/h6-17,21-22,26,28,30,34H,18-20H2,1-5H3,(H,42,46)(H3,38,40,41,44)/t26-,28+,30+,34+,37+,53?/m0/s1.

What are the key properties of benzyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate?

benzyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate has a molecular weight of 746.76 g/mol, XLogP of 5.61, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 135873974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).