(2R,3R,4S,5R)-2-[6-amino-7-(1H-azepin-2-yl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C16H20N6O4 — CID 174659172

IUPAC(2R,3R,4S,5R)-2-[6-amino-7-(1H-azepin-2-yl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1N(C1=CC=CC=CN1)CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H20N6O4/c17-14-11-15(20-7-19-14)22(16-13(25)12(24)9(6-23)26-16)8-21(11)10-4-2-1-3-5-18-10/h1-5,7,9,12-13,16,18,23-25H,6,8H2,(H2,17,19,20)/t9-,12-,13-,16-/m1/s1
InChIKeyXFQZFTVKAPSOJG-RVXWVPLUSA-N
MW360.37 g/mol
LogP-1.40
Rot. Bonds3

About (2R,3R,4S,5R)-2-[6-amino-7-(1H-azepin-2-yl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-7-(1H-azepin-2-yl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 174659172) has the molecular formula C16H20N6O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-7-(1H-azepin-2-yl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-7-(1H-azepin-2-yl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID174659172
Molecular FormulaC16H20N6O4
Molecular Weight360.37 g/mol
Exact Mass360.15
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-7-(1H-azepin-2-yl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1N(C1=CC=CC=CN1)CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H20N6O4/c17-14-11-15(20-7-19-14)22(16-13(25)12(24)9(6-23)26-16)8-21(11)10-4-2-1-3-5-18-10/h1-5,7,9,12-13,16,18,23-25H,6,8H2,(H2,17,19,20)/t9-,12-,13-,16-/m1/s1
InChIKeyXFQZFTVKAPSOJG-RVXWVPLUSA-N
XLogP-1.40
TPSA140.23 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 5-1.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4S,5R)-2-(6-amino-7-fluoro-8H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174585334
(2R,3R,4S,5R)-2-[6-amino-7-(1,2-dihydroxyheptyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 134249684
[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]-[2-(1H-indol-3-yl)-3-(methylamino)-3-oxopropyl]amino]phosphonic acid
CID 67617924
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(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
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one
CID 135764626
(2R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 68808455
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;phosphane
CID 158226828

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-7-(1H-azepin-2-yl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-7-(1H-azepin-2-yl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 174659172) is (2R,3R,4S,5R)-2-[6-amino-7-(1H-azepin-2-yl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-7-(1H-azepin-2-yl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-7-(1H-azepin-2-yl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1N(C1=CC=CC=CN1)CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-7-(1H-azepin-2-yl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is XFQZFTVKAPSOJG-RVXWVPLUSA-N. The full InChI is InChI=1S/C16H20N6O4/c17-14-11-15(20-7-19-14)22(16-13(25)12(24)9(6-23)26-16)8-21(11)10-4-2-1-3-5-18-10/h1-5,7,9,12-13,16,18,23-25H,6,8H2,(H2,17,19,20)/t9-,12-,13-,16-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-7-(1H-azepin-2-yl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-7-(1H-azepin-2-yl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 360.37 g/mol, XLogP of -1.40, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-amino-7-(1H-azepin-2-yl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 174659172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).