[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-tritiomethyl] N-[(2S,3R)-2-amino-3-hydroxybutanoyl]carbamate

C15H21N7O7 — CID 126574788

IUPAC[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-tritiomethyl] N-[(2S,3R)-2-amino-3-hydroxybutanoyl]carbamate
SMILES[3H]C(OC(=O)NC(=O)[C@@H](N)[C@@H](C)O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H21N7O7/c1-5(23)7(16)13(26)21-15(27)28-2-6-9(24)10(25)14(29-6)22-4-20-8-11(17)18-3-19-12(8)22/h3-7,9-10,14,23-25H,2,16H2,1H3,(H2,17,18,19)(H,21,26,27)/t5-,6-,7+,9-,10-,14-/m1/s1/i2T/t2?,5-,6-,7+,9-,10-,14-
InChIKeyPEIYJWMNVUZISO-KVAUIWESSA-N
MW413.38 g/mol
LogP-3.01
Rot. Bonds5

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-tritiomethyl] N-[(2S,3R)-2-amino-3-hydroxybutanoyl]carbamate

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-tritiomethyl] N-[(2S,3R)-2-amino-3-hydroxybutanoyl]carbamate (PubChem CID 126574788) has the molecular formula C15H21N7O7 and a molecular weight of 413.38 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-tritiomethyl] N-[(2S,3R)-2-amino-3-hydroxybutanoyl]carbamate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-tritiomethyl] N-[(2S,3R)-2-amino-3-hydroxybutanoyl]carbamate
PubChem CID126574788
Molecular FormulaC15H21N7O7
Molecular Weight413.38 g/mol
Exact Mass413.16
IUPAC Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-tritiomethyl] N-[(2S,3R)-2-amino-3-hydroxybutanoyl]carbamate
SMILES[3H]C(OC(=O)NC(=O)[C@@H](N)[C@@H](C)O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H21N7O7/c1-5(23)7(16)13(26)21-15(27)28-2-6-9(24)10(25)14(29-6)22-4-20-8-11(17)18-3-19-12(8)22/h3-7,9-10,14,23-25H,2,16H2,1H3,(H2,17,18,19)(H,21,26,27)/t5-,6-,7+,9-,10-,14-/m1/s1/i2T/t2?,5-,6-,7+,9-,10-,14-
InChIKeyPEIYJWMNVUZISO-KVAUIWESSA-N
XLogP-3.01
TPSA220.96 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500413.38
LogP ≤ 5-3.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-tritiomethyl] N-[(2S,3R)-2-amino-3-hydroxybutanoyl]carbamate with MolForge

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Related Compounds

(2S,3R)-2-amino-N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoyl]-3-hydroxybutanamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 158483885
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate
CID 11667211
methyl 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate
CID 131858771
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-aminocarbamate
CID 10734828
(2S)-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(methylamino)propanamide
CID 44601611
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-[tri(propan-2-yl)silyloxymethyl]oxolane-3,4-diol
CID 67165594
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
2-[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
CID 66601547
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-tritiomethyl] N-[(2S,3R)-2-amino-3-hydroxybutanoyl]carbamate?
The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-tritiomethyl] N-[(2S,3R)-2-amino-3-hydroxybutanoyl]carbamate (CID 126574788) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-tritiomethyl] N-[(2S,3R)-2-amino-3-hydroxybutanoyl]carbamate.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-tritiomethyl] N-[(2S,3R)-2-amino-3-hydroxybutanoyl]carbamate?
The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-tritiomethyl] N-[(2S,3R)-2-amino-3-hydroxybutanoyl]carbamate is [3H]C(OC(=O)NC(=O)[C@@H](N)[C@@H](C)O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-tritiomethyl] N-[(2S,3R)-2-amino-3-hydroxybutanoyl]carbamate?
The InChIKey is PEIYJWMNVUZISO-KVAUIWESSA-N. The full InChI is InChI=1S/C15H21N7O7/c1-5(23)7(16)13(26)21-15(27)28-2-6-9(24)10(25)14(29-6)22-4-20-8-11(17)18-3-19-12(8)22/h3-7,9-10,14,23-25H,2,16H2,1H3,(H2,17,18,19)(H,21,26,27)/t5-,6-,7+,9-,10-,14-/m1/s1/i2T/t2?,5-,6-,7+,9-,10-,14-.
What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-tritiomethyl] N-[(2S,3R)-2-amino-3-hydroxybutanoyl]carbamate?
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-tritiomethyl] N-[(2S,3R)-2-amino-3-hydroxybutanoyl]carbamate has a molecular weight of 413.38 g/mol, XLogP of -3.01, 5 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-tritiomethyl] N-[(2S,3R)-2-amino-3-hydroxybutanoyl]carbamate is sourced from PubChem (CID 126574788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).