cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-cyclohexyloxy-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate

C40H52N7O10P — CID 56925578

IUPACcyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-cyclohexyloxy-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@H](C(=O)OC2CCCCC2)c2ccccc2)N[C@H](C(=O)OC2CCCCC2)c2ccccc2)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C40H52N7O10P/c1-40(51)33(48)29(57-38(40)47-24-42-32-34(47)43-39(41)44-35(32)53-2)23-54-58(52,45-30(25-15-7-3-8-16-25)36(49)55-27-19-11-5-12-20-27)46-31(26-17-9-4-10-18-26)37(50)56-28-21-13-6-14-22-28/h3-4,7-10,15-18,24,27-31,33,38,48,51H,5-6,11-14,19-23H2,1-2H3,(H2,41,43,44)(H2,45,46,52)/t29-,30+,31+,33-,38-,40-/m1/s1
InChIKeyDBHLPOCYXOHMQV-CQSRNJCZSA-N
MW821.87 g/mol
LogP4.96
Rot. Bonds15

About cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-cyclohexyloxy-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate

cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-cyclohexyloxy-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate (PubChem CID 56925578) has the molecular formula C40H52N7O10P and a molecular weight of 821.87 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-cyclohexyloxy-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate.

Molecular Properties

Compound Namecyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-cyclohexyloxy-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate
PubChem CID56925578
Molecular FormulaC40H52N7O10P
Molecular Weight821.87 g/mol
Exact Mass821.35
IUPAC Namecyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-cyclohexyloxy-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@H](C(=O)OC2CCCCC2)c2ccccc2)N[C@H](C(=O)OC2CCCCC2)c2ccccc2)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C40H52N7O10P/c1-40(51)33(48)29(57-38(40)47-24-42-32-34(47)43-39(41)44-35(32)53-2)23-54-58(52,45-30(25-15-7-3-8-16-25)36(49)55-27-19-11-5-12-20-27)46-31(26-17-9-4-10-18-26)37(50)56-28-21-13-6-14-22-28/h3-4,7-10,15-18,24,27-31,33,38,48,51H,5-6,11-14,19-23H2,1-2H3,(H2,41,43,44)(H2,45,46,52)/t29-,30+,31+,33-,38-,40-/m1/s1
InChIKeyDBHLPOCYXOHMQV-CQSRNJCZSA-N
XLogP4.96
TPSA231.50 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.87
LogP ≤ 54.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-cyclohexyloxy-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-cyclohexyloxy-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate?
The IUPAC name of cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-cyclohexyloxy-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate (CID 56925578) is cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-cyclohexyloxy-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate.
What is the SMILES notation for cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-cyclohexyloxy-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate?
The canonical SMILES for cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-cyclohexyloxy-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@H](C(=O)OC2CCCCC2)c2ccccc2)N[C@H](C(=O)OC2CCCCC2)c2ccccc2)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-cyclohexyloxy-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate?
The InChIKey is DBHLPOCYXOHMQV-CQSRNJCZSA-N. The full InChI is InChI=1S/C40H52N7O10P/c1-40(51)33(48)29(57-38(40)47-24-42-32-34(47)43-39(41)44-35(32)53-2)23-54-58(52,45-30(25-15-7-3-8-16-25)36(49)55-27-19-11-5-12-20-27)46-31(26-17-9-4-10-18-26)37(50)56-28-21-13-6-14-22-28/h3-4,7-10,15-18,24,27-31,33,38,48,51H,5-6,11-14,19-23H2,1-2H3,(H2,41,43,44)(H2,45,46,52)/t29-,30+,31+,33-,38-,40-/m1/s1.
What are the key properties of cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-cyclohexyloxy-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate?
cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-cyclohexyloxy-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate has a molecular weight of 821.87 g/mol, XLogP of 4.96, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-cyclohexyloxy-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate is sourced from PubChem (CID 56925578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).