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

C52H51N9O12 — CID 135235560

IUPAC[[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-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(OC(=O)N(c6ccccc6)c6ccccc6)nc(NC(=O)C(C)C)nc54)O2)[C@@H]3O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C52H51N9O12/c1-31(2)43(63)55-46-54-42-39(44(56-46)72-50(68)61(35-16-10-6-11-17-35)36-18-12-7-13-19-36)53-30-60(42)45-40-41(62)51(73-45,28-59(40)47(57-48(64)65)58-49(66)67)29-71-52(32-14-8-5-9-15-32,33-20-24-37(69-3)25-21-33)34-22-26-38(70-4)27-23-34/h5-27,30-31,40-41,45,47,57-58,62H,28-29H2,1-4H3,(H,64,65)(H,66,67)(H,54,55,56,63)/t40-,41+,45-,51-/m1/s1
InChIKeyPPMHXJMBSWYMIY-NJKXMBCSSA-N
MW994.03 g/mol
LogP6.92
Rot. Bonds17

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

[[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-(carboxyamino)methyl]carbamic acid (PubChem CID 135235560) has the molecular formula C52H51N9O12 and a molecular weight of 994.03 g/mol. Its IUPAC name is [[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-(carboxyamino)methyl]carbamic acid.

Molecular Properties

Compound Name[[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-(carboxyamino)methyl]carbamic acid
PubChem CID135235560
Molecular FormulaC52H51N9O12
Molecular Weight994.03 g/mol
Exact Mass993.37
IUPAC Name[[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-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(OC(=O)N(c6ccccc6)c6ccccc6)nc(NC(=O)C(C)C)nc54)O2)[C@@H]3O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C52H51N9O12/c1-31(2)43(63)55-46-54-42-39(44(56-46)72-50(68)61(35-16-10-6-11-17-35)36-18-12-7-13-19-36)53-30-60(42)45-40-41(62)51(73-45,28-59(40)47(57-48(64)65)58-49(66)67)29-71-52(32-14-8-5-9-15-32,33-20-24-37(69-3)25-21-33)34-22-26-38(70-4)27-23-34/h5-27,30-31,40-41,45,47,57-58,62H,28-29H2,1-4H3,(H,64,65)(H,66,67)(H,54,55,56,63)/t40-,41+,45-,51-/m1/s1
InChIKeyPPMHXJMBSWYMIY-NJKXMBCSSA-N
XLogP6.92
TPSA261.29 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500994.03
LogP ≤ 56.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-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)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-(carboxyamino)methyl]carbamic acid?
The IUPAC name of [[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-(carboxyamino)methyl]carbamic acid (CID 135235560) is [[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-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)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-(carboxyamino)methyl]carbamic acid?
The canonical SMILES for [[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-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(OC(=O)N(c6ccccc6)c6ccccc6)nc(NC(=O)C(C)C)nc54)O2)[C@@H]3O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-(carboxyamino)methyl]carbamic acid?
The InChIKey is PPMHXJMBSWYMIY-NJKXMBCSSA-N. The full InChI is InChI=1S/C52H51N9O12/c1-31(2)43(63)55-46-54-42-39(44(56-46)72-50(68)61(35-16-10-6-11-17-35)36-18-12-7-13-19-36)53-30-60(42)45-40-41(62)51(73-45,28-59(40)47(57-48(64)65)58-49(66)67)29-71-52(32-14-8-5-9-15-32,33-20-24-37(69-3)25-21-33)34-22-26-38(70-4)27-23-34/h5-27,30-31,40-41,45,47,57-58,62H,28-29H2,1-4H3,(H,64,65)(H,66,67)(H,54,55,56,63)/t40-,41+,45-,51-/m1/s1.
What are the key properties of [[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-(carboxyamino)methyl]carbamic acid?
[[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-(carboxyamino)methyl]carbamic acid has a molecular weight of 994.03 g/mol, XLogP of 6.92, 17 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-(carboxyamino)methyl]carbamic acid is sourced from PubChem (CID 135235560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).