N-[9-[(1S,6S,8R,9R,14R,16R,17R,18R)-18-azido-17-fluoro-16-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-yl]benzamide

C31H30FN13O11P2S2-2 — CID 140895674

IUPACN-[9-[(1S,6S,8R,9R,14R,16R,17R,18R)-18-azido-17-fluoro-16-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-yl]benzamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP([O-])(=S)O[C@@H]4[C@H](N=[N+]=[N-])[C@@H](COP([O-])(=S)O[C@@H]2[C@@H]3F)O[C@H]4n2cnc3c(NC(=O)c4ccccc4)ncnc32)c(=O)[nH]1
InChIInChI=1S/C31H32FN13O11P2S2/c1-13(2)26(46)40-31-39-25-20(28(48)41-31)37-12-45(25)29-21-17(32)15(53-29)8-51-58(50,60)56-22-18(42-43-33)16(9-52-57(49,59)55-21)54-30(22)44-11-36-19-23(34-10-35-24(19)44)38-27(47)14-6-4-3-5-7-14/h3-7,10-13,15-18,21-22,29-30H,8-9H2,1-2H3,(H,49,59)(H,50,60)(H,34,35,38,47)(H2,39,40,41,46,48)/p-2/t15-,16-,17-,18-,21-,22-,29-,30-,57?,58?/m1/s1
InChIKeyOMLULBITWOAZCX-XEKFZTISSA-L
MW905.74 g/mol
LogP1.60
Rot. Bonds7

About N-[9-[(1S,6S,8R,9R,14R,16R,17R,18R)-18-azido-17-fluoro-16-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-yl]benzamide

N-[9-[(1S,6S,8R,9R,14R,16R,17R,18R)-18-azido-17-fluoro-16-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-yl]benzamide (PubChem CID 140895674) has the molecular formula C31H30FN13O11P2S2-2 and a molecular weight of 905.74 g/mol. Its IUPAC name is N-[9-[(1S,6S,8R,9R,14R,16R,17R,18R)-18-azido-17-fluoro-16-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(1S,6S,8R,9R,14R,16R,17R,18R)-18-azido-17-fluoro-16-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-yl]benzamide
PubChem CID140895674
Molecular FormulaC31H30FN13O11P2S2-2
Molecular Weight905.74 g/mol
Exact Mass905.11
IUPAC NameN-[9-[(1S,6S,8R,9R,14R,16R,17R,18R)-18-azido-17-fluoro-16-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-yl]benzamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP([O-])(=S)O[C@@H]4[C@H](N=[N+]=[N-])[C@@H](COP([O-])(=S)O[C@@H]2[C@@H]3F)O[C@H]4n2cnc3c(NC(=O)c4ccccc4)ncnc32)c(=O)[nH]1
InChIInChI=1S/C31H32FN13O11P2S2/c1-13(2)26(46)40-31-39-25-20(28(48)41-31)37-12-45(25)29-21-17(32)15(53-29)8-51-58(50,60)56-22-18(42-43-33)16(9-52-57(49,59)55-21)54-30(22)44-11-36-19-23(34-10-35-24(19)44)38-27(47)14-6-4-3-5-7-14/h3-7,10-13,15-18,21-22,29-30H,8-9H2,1-2H3,(H,49,59)(H,50,60)(H,34,35,38,47)(H2,39,40,41,46,48)/p-2/t15-,16-,17-,18-,21-,22-,29-,30-,57?,58?/m1/s1
InChIKeyOMLULBITWOAZCX-XEKFZTISSA-L
XLogP1.60
TPSA315.63 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.74
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze N-[9-[(1S,6S,8R,9R,14R,16R,17R,18R)-18-azido-17-fluoro-16-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-yl]benzamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(1S,6S,8R,9R,14R,16R,17R,18R)-18-azido-17-fluoro-16-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(1S,6S,8R,9R,14R,16R,17R,18R)-18-azido-17-fluoro-16-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-yl]benzamide (CID 140895674) is N-[9-[(1S,6S,8R,9R,14R,16R,17R,18R)-18-azido-17-fluoro-16-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(1S,6S,8R,9R,14R,16R,17R,18R)-18-azido-17-fluoro-16-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(1S,6S,8R,9R,14R,16R,17R,18R)-18-azido-17-fluoro-16-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-yl]benzamide is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP([O-])(=S)O[C@@H]4[C@H](N=[N+]=[N-])[C@@H](COP([O-])(=S)O[C@@H]2[C@@H]3F)O[C@H]4n2cnc3c(NC(=O)c4ccccc4)ncnc32)c(=O)[nH]1.
What is the InChIKey of N-[9-[(1S,6S,8R,9R,14R,16R,17R,18R)-18-azido-17-fluoro-16-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-yl]benzamide?
The InChIKey is OMLULBITWOAZCX-XEKFZTISSA-L. The full InChI is InChI=1S/C31H32FN13O11P2S2/c1-13(2)26(46)40-31-39-25-20(28(48)41-31)37-12-45(25)29-21-17(32)15(53-29)8-51-58(50,60)56-22-18(42-43-33)16(9-52-57(49,59)55-21)54-30(22)44-11-36-19-23(34-10-35-24(19)44)38-27(47)14-6-4-3-5-7-14/h3-7,10-13,15-18,21-22,29-30H,8-9H2,1-2H3,(H,49,59)(H,50,60)(H,34,35,38,47)(H2,39,40,41,46,48)/p-2/t15-,16-,17-,18-,21-,22-,29-,30-,57?,58?/m1/s1.
What are the key properties of N-[9-[(1S,6S,8R,9R,14R,16R,17R,18R)-18-azido-17-fluoro-16-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-yl]benzamide?
N-[9-[(1S,6S,8R,9R,14R,16R,17R,18R)-18-azido-17-fluoro-16-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-yl]benzamide has a molecular weight of 905.74 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(1S,6S,8R,9R,14R,16R,17R,18R)-18-azido-17-fluoro-16-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-yl]benzamide is sourced from PubChem (CID 140895674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).