(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

C25H34N12O11 — CID 158483885

IUPAC(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
SMILESC[C@@H](O)[C@H](N)C(=O)NC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H21N7O7.C10H13N5O4/c1-5(24)7(16)13(27)21-15(28)20-11-8-12(18-3-17-11)22(4-19-8)14-10(26)9(25)6(2-23)29-14;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h3-7,9-10,14,23-26H,2,16H2,1H3,(H2,17,18,20,21,27,28);2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t5-,6-,7+,9-,10-,14-;4-,6-,7-,10-/m11/s1
InChIKeyHHVUEALZGWWVTH-LPPJYDDSSA-N
MW678.62 g/mol
LogP-5.19
Rot. Bonds7

About (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

(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 (PubChem CID 158483885) has the molecular formula C25H34N12O11 and a molecular weight of 678.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158483885
Molecular FormulaC25H34N12O11
Molecular Weight678.62 g/mol
Exact Mass678.25
IUPAC Name(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
SMILESC[C@@H](O)[C@H](N)C(=O)NC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H21N7O7.C10H13N5O4/c1-5(24)7(16)13(27)21-15(28)20-11-8-12(18-3-17-11)22(4-19-8)14-10(26)9(25)6(2-23)29-14;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h3-7,9-10,14,23-26H,2,16H2,1H3,(H2,17,18,20,21,27,28);2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t5-,6-,7+,9-,10-,14-;4-,6-,7-,10-/m11/s1
InChIKeyHHVUEALZGWWVTH-LPPJYDDSSA-N
XLogP-5.19
TPSA357.51 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.62
LogP ≤ 5-5.19
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Analyze (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 with MolForge

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Related Compounds

(2S,3R)-2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid
CID 54363003
[[(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
1-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]urea
CID 87350538
(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
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-hydroxybutanamide
CID 163057566
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](O)[C@H](N)C(=O)NC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is HHVUEALZGWWVTH-LPPJYDDSSA-N. The full InChI is InChI=1S/C15H21N7O7.C10H13N5O4/c1-5(24)7(16)13(27)21-15(28)20-11-8-12(18-3-17-11)22(4-19-8)14-10(26)9(25)6(2-23)29-14;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h3-7,9-10,14,23-26H,2,16H2,1H3,(H2,17,18,20,21,27,28);2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t5-,6-,7+,9-,10-,14-;4-,6-,7-,10-/m11/s1.
What are the key properties of (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?
(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 has a molecular weight of 678.62 g/mol, XLogP of -5.19, 7 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158483885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).