N-[9-[(1R,9R,10R,18R)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide

C37H38F2N12O13P2 — CID 137167748

IUPACN-[9-[(1R,9R,10R,18R)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2C2OC3COP(=O)(OCCC#N)O[C@@H]4C(COP(=O)(OCCC#N)O[C@H]3[C@H]2F)OC(n2cnc3c(NC(=O)c5ccccc5)ncnc32)[C@@H]4F)c(=O)[nH]1
InChIInChI=1S/C37H38F2N12O13P2/c1-19(2)32(52)48-37-47-31-26(34(54)49-37)45-18-51(31)36-24(39)28-22(62-36)15-60-65(55,57-12-6-10-40)63-27-21(14-59-66(56,64-28)58-13-7-11-41)61-35(23(27)38)50-17-44-25-29(42-16-43-30(25)50)46-33(53)20-8-4-3-5-9-20/h3-5,8-9,16-19,21-24,27-28,35-36H,6-7,12-15H2,1-2H3,(H,42,43,46,53)(H2,47,48,49,52,54)/t21?,22?,23-,24-,27-,28-,35?,36?,65?,66?/m1/s1
InChIKeyNPTLCVNJHAGOHC-LHROBKFHSA-N
MW958.73 g/mol
LogP4.17
Rot. Bonds12

About N-[9-[(1R,9R,10R,18R)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide

N-[9-[(1R,9R,10R,18R)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide (PubChem CID 137167748) has the molecular formula C37H38F2N12O13P2 and a molecular weight of 958.73 g/mol. Its IUPAC name is N-[9-[(1R,9R,10R,18R)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(1R,9R,10R,18R)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide
PubChem CID137167748
Molecular FormulaC37H38F2N12O13P2
Molecular Weight958.73 g/mol
Exact Mass958.21
IUPAC NameN-[9-[(1R,9R,10R,18R)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2C2OC3COP(=O)(OCCC#N)O[C@@H]4C(COP(=O)(OCCC#N)O[C@H]3[C@H]2F)OC(n2cnc3c(NC(=O)c5ccccc5)ncnc32)[C@@H]4F)c(=O)[nH]1
InChIInChI=1S/C37H38F2N12O13P2/c1-19(2)32(52)48-37-47-31-26(34(54)49-37)45-18-51(31)36-24(39)28-22(62-36)15-60-65(55,57-12-6-10-40)63-27-21(14-59-66(56,64-28)58-13-7-11-41)61-35(23(27)38)50-17-44-25-29(42-16-43-30(25)50)46-33(53)20-8-4-3-5-9-20/h3-5,8-9,16-19,21-24,27-28,35-36H,6-7,12-15H2,1-2H3,(H,42,43,46,53)(H2,47,48,49,52,54)/t21?,22?,23-,24-,27-,28-,35?,36?,65?,66?/m1/s1
InChIKeyNPTLCVNJHAGOHC-LHROBKFHSA-N
XLogP4.17
TPSA320.93 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.73
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze N-[9-[(1R,9R,10R,18R)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(1R,9R,10R,18R)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(1R,9R,10R,18R)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide (CID 137167748) is N-[9-[(1R,9R,10R,18R)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(1R,9R,10R,18R)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(1R,9R,10R,18R)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide is CC(C)C(=O)Nc1nc2c(ncn2C2OC3COP(=O)(OCCC#N)O[C@@H]4C(COP(=O)(OCCC#N)O[C@H]3[C@H]2F)OC(n2cnc3c(NC(=O)c5ccccc5)ncnc32)[C@@H]4F)c(=O)[nH]1.
What is the InChIKey of N-[9-[(1R,9R,10R,18R)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide?
The InChIKey is NPTLCVNJHAGOHC-LHROBKFHSA-N. The full InChI is InChI=1S/C37H38F2N12O13P2/c1-19(2)32(52)48-37-47-31-26(34(54)49-37)45-18-51(31)36-24(39)28-22(62-36)15-60-65(55,57-12-6-10-40)63-27-21(14-59-66(56,64-28)58-13-7-11-41)61-35(23(27)38)50-17-44-25-29(42-16-43-30(25)50)46-33(53)20-8-4-3-5-9-20/h3-5,8-9,16-19,21-24,27-28,35-36H,6-7,12-15H2,1-2H3,(H,42,43,46,53)(H2,47,48,49,52,54)/t21?,22?,23-,24-,27-,28-,35?,36?,65?,66?/m1/s1.
What are the key properties of N-[9-[(1R,9R,10R,18R)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide?
N-[9-[(1R,9R,10R,18R)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide has a molecular weight of 958.73 g/mol, XLogP of 4.17, 12 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(1R,9R,10R,18R)-3,12-bis(2-cyanoethoxy)-9,18-difluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide is sourced from PubChem (CID 137167748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).