N'-[9-[(2R,3R,4R,5R)-3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide

C45H45N7O9 — CID 135980785

IUPACN'-[9-[(2R,3R,4R,5R)-3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
SMILESCOc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(O)[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N=CN(C)C)nc43)[C@H](OCCCN3C(=O)c4ccccc4C3=O)[C@@H]2O)cc1
InChIInChI=1S/C45H45N7O9/c1-50(2)25-47-44-48-39-34(40(55)49-44)46-26-52(39)43-37(60-24-10-23-51-41(56)32-13-8-9-14-33(32)42(51)57)35(53)36(61-43)38(54)45(27-11-6-5-7-12-27,28-15-19-30(58-3)20-16-28)29-17-21-31(59-4)22-18-29/h5-9,11-22,25-26,35-38,43,53-54H,10,23-24H2,1-4H3,(H,48,49,55)/t35-,36+,37-,38?,43-/m1/s1
InChIKeyMWRYGWWBXLLYHQ-FSWZGHHISA-N
MW827.89 g/mol
LogP4.08
Rot. Bonds15

About N'-[9-[(2R,3R,4R,5R)-3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide

N'-[9-[(2R,3R,4R,5R)-3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 135980785) has the molecular formula C45H45N7O9 and a molecular weight of 827.89 g/mol. Its IUPAC name is N'-[9-[(2R,3R,4R,5R)-3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[9-[(2R,3R,4R,5R)-3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
PubChem CID135980785
Molecular FormulaC45H45N7O9
Molecular Weight827.89 g/mol
Exact Mass827.33
IUPAC NameN'-[9-[(2R,3R,4R,5R)-3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
SMILESCOc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(O)[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N=CN(C)C)nc43)[C@H](OCCCN3C(=O)c4ccccc4C3=O)[C@@H]2O)cc1
InChIInChI=1S/C45H45N7O9/c1-50(2)25-47-44-48-39-34(40(55)49-44)46-26-52(39)43-37(60-24-10-23-51-41(56)32-13-8-9-14-33(32)42(51)57)35(53)36(61-43)38(54)45(27-11-6-5-7-12-27,28-15-19-30(58-3)20-16-28)29-17-21-31(59-4)22-18-29/h5-9,11-22,25-26,35-38,43,53-54H,10,23-24H2,1-4H3,(H,48,49,55)/t35-,36+,37-,38?,43-/m1/s1
InChIKeyMWRYGWWBXLLYHQ-FSWZGHHISA-N
XLogP4.08
TPSA193.93 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.89
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze N'-[9-[(2R,3R,4R,5R)-3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide with MolForge

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Related Compounds

CID 2724489
CID 2724489
CID 135445746
CID 135445746
CID 135497173
CID 135497173
CID 13941005
CID 13941005
CID 136192519
CID 136192519
CID 136209352
CID 136209352
CID 136209363
CID 136209363
CID 138375999
CID 138375999
CID 138376000
CID 138376000
CID 129840965
CID 129840965
CID 137283936
CID 137283936
CID 137283937
CID 137283937

Frequently Asked Questions

What is the IUPAC name of N'-[9-[(2R,3R,4R,5R)-3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[9-[(2R,3R,4R,5R)-3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide (CID 135980785) is N'-[9-[(2R,3R,4R,5R)-3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[9-[(2R,3R,4R,5R)-3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[9-[(2R,3R,4R,5R)-3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide is COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(O)[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N=CN(C)C)nc43)[C@H](OCCCN3C(=O)c4ccccc4C3=O)[C@@H]2O)cc1.
What is the InChIKey of N'-[9-[(2R,3R,4R,5R)-3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is MWRYGWWBXLLYHQ-FSWZGHHISA-N. The full InChI is InChI=1S/C45H45N7O9/c1-50(2)25-47-44-48-39-34(40(55)49-44)46-26-52(39)43-37(60-24-10-23-51-41(56)32-13-8-9-14-33(32)42(51)57)35(53)36(61-43)38(54)45(27-11-6-5-7-12-27,28-15-19-30(58-3)20-16-28)29-17-21-31(59-4)22-18-29/h5-9,11-22,25-26,35-38,43,53-54H,10,23-24H2,1-4H3,(H,48,49,55)/t35-,36+,37-,38?,43-/m1/s1.
What are the key properties of N'-[9-[(2R,3R,4R,5R)-3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?
N'-[9-[(2R,3R,4R,5R)-3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 827.89 g/mol, XLogP of 4.08, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[9-[(2R,3R,4R,5R)-3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 135980785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).