[9-[(2R,4R,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate

C29H32N6O6 — CID 157460896

IUPAC[9-[(2R,4R,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
SMILESCC(C)C(=O)Nc1nc(OC(=O)N(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](C(C)C)[C@H](O)C3O)c2n1
InChIInChI=1S/C29H32N6O6/c1-16(2)23-21(36)22(37)27(40-23)34-15-30-20-24(34)31-28(32-25(38)17(3)4)33-26(20)41-29(39)35(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-17,21-23,27,36-37H,1-4H3,(H,31,32,33,38)/t21-,22?,23-,27-/m1/s1
InChIKeyHDPSLZLDGFLSFT-LEVSMIKOSA-N
MW560.61 g/mol
LogP4.03
Rot. Bonds7

About [9-[(2R,4R,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate

[9-[(2R,4R,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate (PubChem CID 157460896) has the molecular formula C29H32N6O6 and a molecular weight of 560.61 g/mol. Its IUPAC name is [9-[(2R,4R,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate.

Molecular Properties

Compound Name[9-[(2R,4R,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
PubChem CID157460896
Molecular FormulaC29H32N6O6
Molecular Weight560.61 g/mol
Exact Mass560.24
IUPAC Name[9-[(2R,4R,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
SMILESCC(C)C(=O)Nc1nc(OC(=O)N(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](C(C)C)[C@H](O)C3O)c2n1
InChIInChI=1S/C29H32N6O6/c1-16(2)23-21(36)22(37)27(40-23)34-15-30-20-24(34)31-28(32-25(38)17(3)4)33-26(20)41-29(39)35(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-17,21-23,27,36-37H,1-4H3,(H,31,32,33,38)/t21-,22?,23-,27-/m1/s1
InChIKeyHDPSLZLDGFLSFT-LEVSMIKOSA-N
XLogP4.03
TPSA151.93 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.61
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

[9-[(2R,3S,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 167641246
[(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate
CID 165030118
[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 4979330
[9-[(2R,3R,4R,5R)-5-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methylsulfonyloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 166929911
[9-[(2R,5R)-5-(hydroxymethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 169132159
[(2R,3R,4R,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-ethyl-4-(2-propoxyethyl)oxolan-3-yl] acetate
CID 170315435
[2-acetamido-9-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dihydro-2-benzofuran-1-yl]purin-6-yl] N,N-diphenylcarbamate
CID 11607084
[(2R,3R,4R,5R)-5-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxy-5-deuteriooxolan-2-yl]methyl acetate
CID 11802340
[(1R,3S,5S)-5-(2,2-dimethylpropanoyloxy)-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-methylidene-1-(trifluoromethylsulfonyloxymethyl)cyclopentyl]methyl 2,2-dimethylpropanoate
CID 156903609
[(2R,3R,5S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-[bis(4-methoxyphenyl)-phenylmethoxy]oxan-3-yl] acetate
CID 11445830
[(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;molecular hydrogen
CID 165091657
[(2R,3R,4S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate
CID 15546265

Frequently Asked Questions

What is the IUPAC name of [9-[(2R,4R,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate?
The IUPAC name of [9-[(2R,4R,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate (CID 157460896) is [9-[(2R,4R,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate.
What is the SMILES notation for [9-[(2R,4R,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate?
The canonical SMILES for [9-[(2R,4R,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate is CC(C)C(=O)Nc1nc(OC(=O)N(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](C(C)C)[C@H](O)C3O)c2n1.
What is the InChIKey of [9-[(2R,4R,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate?
The InChIKey is HDPSLZLDGFLSFT-LEVSMIKOSA-N. The full InChI is InChI=1S/C29H32N6O6/c1-16(2)23-21(36)22(37)27(40-23)34-15-30-20-24(34)31-28(32-25(38)17(3)4)33-26(20)41-29(39)35(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-17,21-23,27,36-37H,1-4H3,(H,31,32,33,38)/t21-,22?,23-,27-/m1/s1.
What are the key properties of [9-[(2R,4R,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate?
[9-[(2R,4R,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate has a molecular weight of 560.61 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(2R,4R,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate is sourced from PubChem (CID 157460896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).