tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C31H48N6O12 — CID 86727964

IUPACtert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@]3(C)O)c2n1
InChIInChI=1S/C31H48N6O12/c1-27(2,3)46-23(40)36(24(41)47-28(4,5)6)20-17-19(35(15-32-17)21-31(13,44)18(39)16(14-38)45-21)33-22(34-20)37(25(42)48-29(7,8)9)26(43)49-30(10,11)12/h15-16,18,21,38-39,44H,14H2,1-13H3/t16-,18-,21-,31-/m1/s1
InChIKeyFIYOPOHWJMAHOJ-YSHCPKIPSA-N
MW696.75 g/mol
LogP4.18
Rot. Bonds4

About tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 86727964) has the molecular formula C31H48N6O12 and a molecular weight of 696.75 g/mol. Its IUPAC name is tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID86727964
Molecular FormulaC31H48N6O12
Molecular Weight696.75 g/mol
Exact Mass696.33
IUPAC Nametert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@]3(C)O)c2n1
InChIInChI=1S/C31H48N6O12/c1-27(2,3)46-23(40)36(24(41)47-28(4,5)6)20-17-19(35(15-32-17)21-31(13,44)18(39)16(14-38)45-21)33-22(34-20)37(25(42)48-29(7,8)9)26(43)49-30(10,11)12/h15-16,18,21,38-39,44H,14H2,1-13H3/t16-,18-,21-,31-/m1/s1
InChIKeyFIYOPOHWJMAHOJ-YSHCPKIPSA-N
XLogP4.18
TPSA225.20 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.75
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-amino-6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 67431468
tert-butyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11850712
(3R,4R,5R)-5-(hydroxymethyl)-2-[6-[methoxy(methyl)amino]purin-9-yl]-3-methyloxolane-3,4-diol
CID 46877227
(3R,4R)-2-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 166877573
N'-[2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide
CID 149405351
(2R,3S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58455338
6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-2-one
CID 58777236
N-[6-chloro-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]acetamide
CID 59563108
(2R,3R,4R,5R)-2-[6-[bis(2-hydroxyethyl)amino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 5273504
2-amino-9-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 136641586
2-amino-9-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137141133
N'-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide
CID 146798116

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 86727964) is tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@]3(C)O)c2n1.
What is the InChIKey of tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is FIYOPOHWJMAHOJ-YSHCPKIPSA-N. The full InChI is InChI=1S/C31H48N6O12/c1-27(2,3)46-23(40)36(24(41)47-28(4,5)6)20-17-19(35(15-32-17)21-31(13,44)18(39)16(14-38)45-21)33-22(34-20)37(25(42)48-29(7,8)9)26(43)49-30(10,11)12/h15-16,18,21,38-39,44H,14H2,1-13H3/t16-,18-,21-,31-/m1/s1.
What are the key properties of tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 696.75 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 86727964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).