[[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-(carboxyamino)methyl]carbamic acid

C42H40N8O10 — CID 135235579

IUPAC[[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-(carboxyamino)methyl]carbamic acid
SMILESCOc1ccc(C(OC[C@@]23CN(C(NC(=O)O)NC(=O)O)[C@@H]([C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O2)[C@@H]3O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H40N8O10/c1-57-29-17-13-27(14-18-29)42(26-11-7-4-8-12-26,28-15-19-30(58-2)20-16-28)59-22-41-21-49(38(47-39(53)54)48-40(55)56)32(33(41)51)37(60-41)50-24-45-31-34(43-23-44-35(31)50)46-36(52)25-9-5-3-6-10-25/h3-20,23-24,32-33,37-38,47-48,51H,21-22H2,1-2H3,(H,53,54)(H,55,56)(H,43,44,46,52)/t32-,33+,37-,41-/m1/s1
InChIKeyXWWDXZILUPAHNA-CPKFBYOXSA-N
MW816.83 g/mol
LogP4.24
Rot. Bonds14

About [[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-(carboxyamino)methyl]carbamic acid

[[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-(carboxyamino)methyl]carbamic acid (PubChem CID 135235579) has the molecular formula C42H40N8O10 and a molecular weight of 816.83 g/mol. Its IUPAC name is [[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-(carboxyamino)methyl]carbamic acid.

Molecular Properties

Compound Name[[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-(carboxyamino)methyl]carbamic acid
PubChem CID135235579
Molecular FormulaC42H40N8O10
Molecular Weight816.83 g/mol
Exact Mass816.29
IUPAC Name[[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-(carboxyamino)methyl]carbamic acid
SMILESCOc1ccc(C(OC[C@@]23CN(C(NC(=O)O)NC(=O)O)[C@@H]([C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O2)[C@@H]3O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H40N8O10/c1-57-29-17-13-27(14-18-29)42(26-11-7-4-8-12-26,28-15-19-30(58-2)20-16-28)59-22-41-21-49(38(47-39(53)54)48-40(55)56)32(33(41)51)37(60-41)50-24-45-31-34(43-23-44-35(31)50)46-36(52)25-9-5-3-6-10-25/h3-20,23-24,32-33,37-38,47-48,51H,21-22H2,1-2H3,(H,53,54)(H,55,56)(H,43,44,46,52)/t32-,33+,37-,41-/m1/s1
InChIKeyXWWDXZILUPAHNA-CPKFBYOXSA-N
XLogP4.24
TPSA231.75 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.83
LogP ≤ 54.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-(carboxyamino)methyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-(carboxyamino)methyl]carbamic acid?
The IUPAC name of [[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-(carboxyamino)methyl]carbamic acid (CID 135235579) is [[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-(carboxyamino)methyl]carbamic acid.
What is the SMILES notation for [[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-(carboxyamino)methyl]carbamic acid?
The canonical SMILES for [[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-(carboxyamino)methyl]carbamic acid is COc1ccc(C(OC[C@@]23CN(C(NC(=O)O)NC(=O)O)[C@@H]([C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O2)[C@@H]3O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-(carboxyamino)methyl]carbamic acid?
The InChIKey is XWWDXZILUPAHNA-CPKFBYOXSA-N. The full InChI is InChI=1S/C42H40N8O10/c1-57-29-17-13-27(14-18-29)42(26-11-7-4-8-12-26,28-15-19-30(58-2)20-16-28)59-22-41-21-49(38(47-39(53)54)48-40(55)56)32(33(41)51)37(60-41)50-24-45-31-34(43-23-44-35(31)50)46-36(52)25-9-5-3-6-10-25/h3-20,23-24,32-33,37-38,47-48,51H,21-22H2,1-2H3,(H,53,54)(H,55,56)(H,43,44,46,52)/t32-,33+,37-,41-/m1/s1.
What are the key properties of [[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-(carboxyamino)methyl]carbamic acid?
[[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-(carboxyamino)methyl]carbamic acid has a molecular weight of 816.83 g/mol, XLogP of 4.24, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-(carboxyamino)methyl]carbamic acid is sourced from PubChem (CID 135235579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).