2-amino-9-[(2R,3R,4S,5S)-4-(aminomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-6-ol

C11H18N6O4 — CID 126586822

IUPAC2-amino-9-[(2R,3R,4S,5S)-4-(aminomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-6-ol
SMILESNC[C@H]1[C@@H](O)[C@H](n2cnc3c2NC(N)=NC3O)O[C@@H]1CO
InChIInChI=1S/C11H18N6O4/c12-1-4-5(2-18)21-10(7(4)19)17-3-14-6-8(17)15-11(13)16-9(6)20/h3-5,7,9-10,18-20H,1-2,12H2,(H3,13,15,16)/t4-,5-,7-,9?,10-/m1/s1
InChIKeyWZNUSYUITZDGAE-LHRXLJENSA-N
MW298.30 g/mol
LogP-2.56
Rot. Bonds3

About 2-amino-9-[(2R,3R,4S,5S)-4-(aminomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-6-ol

2-amino-9-[(2R,3R,4S,5S)-4-(aminomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-6-ol (PubChem CID 126586822) has the molecular formula C11H18N6O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5S)-4-(aminomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-6-ol.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4S,5S)-4-(aminomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-6-ol
PubChem CID126586822
Molecular FormulaC11H18N6O4
Molecular Weight298.30 g/mol
Exact Mass298.14
IUPAC Name2-amino-9-[(2R,3R,4S,5S)-4-(aminomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-6-ol
SMILESNC[C@H]1[C@@H](O)[C@H](n2cnc3c2NC(N)=NC3O)O[C@@H]1CO
InChIInChI=1S/C11H18N6O4/c12-1-4-5(2-18)21-10(7(4)19)17-3-14-6-8(17)15-11(13)16-9(6)20/h3-5,7,9-10,18-20H,1-2,12H2,(H3,13,15,16)/t4-,5-,7-,9?,10-/m1/s1
InChIKeyWZNUSYUITZDGAE-LHRXLJENSA-N
XLogP-2.56
TPSA164.17 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.30
LogP ≤ 5-2.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

2-amino-9-[4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-3,6-dihydropurin-6-ol
CID 123328019
[(2R,3R,5R)-5-(2-amino-6-chloro-3,6-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 163199935
[5-(2,6-diamino-3,6-dihydropurin-9-yl)oxolan-2-yl]methanol
CID 59986347
(2R,3R,4S,5R)-2-(2-amino-6-butoxy-3,6-dihydropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
CID 118176094
(2R,3S,5R)-2-(2,6-diamino-3,6-dihydropurin-9-yl)-4-[hydroxy(2-methylpropyl)phosphinothioyl]oxy-5-(2-methylpropyl)oxolan-3-ol
CID 166564723
2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928994
(2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-(thiophen-2-ylmethyl)-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 149159379
[2-amino-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-id-6-yl]sulfanyl-(4-aminophenyl)mercury
CID 135873480
2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-ol
CID 123403670
[(2R,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-hydroxy-6-methoxy-3H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 141145563
2-amino-9-[(2R,3R,4S,5S)-4-(azidomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928993
(2R,3S,4R)-2-(hydroxymethyl)-5-(6-methyl-6-sulfanyl-3H-purin-9-yl)oxolane-3,4-diol
CID 23616816

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S,5S)-4-(aminomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-6-ol?
The IUPAC name of 2-amino-9-[(2R,3R,4S,5S)-4-(aminomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-6-ol (CID 126586822) is 2-amino-9-[(2R,3R,4S,5S)-4-(aminomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-6-ol.
What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5S)-4-(aminomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-6-ol?
The canonical SMILES for 2-amino-9-[(2R,3R,4S,5S)-4-(aminomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-6-ol is NC[C@H]1[C@@H](O)[C@H](n2cnc3c2NC(N)=NC3O)O[C@@H]1CO.
What is the InChIKey of 2-amino-9-[(2R,3R,4S,5S)-4-(aminomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-6-ol?
The InChIKey is WZNUSYUITZDGAE-LHRXLJENSA-N. The full InChI is InChI=1S/C11H18N6O4/c12-1-4-5(2-18)21-10(7(4)19)17-3-14-6-8(17)15-11(13)16-9(6)20/h3-5,7,9-10,18-20H,1-2,12H2,(H3,13,15,16)/t4-,5-,7-,9?,10-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4S,5S)-4-(aminomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-6-ol?
2-amino-9-[(2R,3R,4S,5S)-4-(aminomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-6-ol has a molecular weight of 298.30 g/mol, XLogP of -2.56, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4S,5S)-4-(aminomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-6-ol is sourced from PubChem (CID 126586822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).