(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methoxymethyl]oxolane-3,4-diol

C19H23N5O7 — CID 70869469

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methoxymethyl]oxolane-3,4-diol
SMILESCOc1cc(COC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc(OC)c1O
InChIInChI=1S/C19H23N5O7/c1-28-10-3-9(4-11(29-2)14(10)25)5-30-6-12-15(26)16(27)19(31-12)24-8-23-13-17(20)21-7-22-18(13)24/h3-4,7-8,12,15-16,19,25-27H,5-6H2,1-2H3,(H2,20,21,22)/t12-,15-,16-,19-/m1/s1
InChIKeyIAMSQCXJJPEFBB-BGIGGGFGSA-N
MW433.42 g/mol
LogP-0.03
Rot. Bonds7

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methoxymethyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methoxymethyl]oxolane-3,4-diol (PubChem CID 70869469) has the molecular formula C19H23N5O7 and a molecular weight of 433.42 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methoxymethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methoxymethyl]oxolane-3,4-diol
PubChem CID70869469
Molecular FormulaC19H23N5O7
Molecular Weight433.42 g/mol
Exact Mass433.16
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methoxymethyl]oxolane-3,4-diol
SMILESCOc1cc(COC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc(OC)c1O
InChIInChI=1S/C19H23N5O7/c1-28-10-3-9(4-11(29-2)14(10)25)5-30-6-12-15(26)16(27)19(31-12)24-8-23-13-17(20)21-7-22-18(13)24/h3-4,7-8,12,15-16,19,25-27H,5-6H2,1-2H3,(H2,20,21,22)/t12-,15-,16-,19-/m1/s1
InChIKeyIAMSQCXJJPEFBB-BGIGGGFGSA-N
XLogP-0.03
TPSA167.23 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.42
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
CID 145155590
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-chlorophenyl)methoxymethyl]oxolane-3,4-diol
CID 70869411
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(trifluoromethoxy)phenyl]methoxymethyl]oxolane-3,4-diol
CID 70869135
(2R,5R)-2-(6-aminopurin-9-yl)-5-(butoxymethyl)oxolane-3,4-diol
CID 67657535
4-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate
CID 161404053
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dimethylaminooxymethyl)oxolane-3,4-diol
CID 87919361
4-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate;yttrium
CID 58701491
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(prop-2-ynoxymethyl)oxolane-3,4-diol
CID 22885211
(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
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methoxymethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methoxymethyl]oxolane-3,4-diol (CID 70869469) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methoxymethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methoxymethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methoxymethyl]oxolane-3,4-diol is COc1cc(COC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc(OC)c1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methoxymethyl]oxolane-3,4-diol?
The InChIKey is IAMSQCXJJPEFBB-BGIGGGFGSA-N. The full InChI is InChI=1S/C19H23N5O7/c1-28-10-3-9(4-11(29-2)14(10)25)5-30-6-12-15(26)16(27)19(31-12)24-8-23-13-17(20)21-7-22-18(13)24/h3-4,7-8,12,15-16,19,25-27H,5-6H2,1-2H3,(H2,20,21,22)/t12-,15-,16-,19-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methoxymethyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methoxymethyl]oxolane-3,4-diol has a molecular weight of 433.42 g/mol, XLogP of -0.03, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methoxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 70869469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).