(2R,3R,4S,5R)-2-(2-aminophenyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C16H18N6O4 — CID 67861348

IUPAC(2R,3R,4S,5R)-2-(2-aminophenyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ccccc1[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H18N6O4/c17-9-4-2-1-3-8(9)16(13(25)12(24)10(5-23)26-16)22-7-21-11-14(18)19-6-20-15(11)22/h1-4,6-7,10,12-13,23-25H,5,17H2,(H2,18,19,20)/t10-,12-,13-,16-/m1/s1
InChIKeyHVJMPZIYTRLEMV-XNIJJKJLSA-N
MW358.36 g/mol
LogP-1.20
Rot. Bonds3

About (2R,3R,4S,5R)-2-(2-aminophenyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(2-aminophenyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 67861348) has the molecular formula C16H18N6O4 and a molecular weight of 358.36 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(2-aminophenyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(2-aminophenyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID67861348
Molecular FormulaC16H18N6O4
Molecular Weight358.36 g/mol
Exact Mass358.14
IUPAC Name(2R,3R,4S,5R)-2-(2-aminophenyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ccccc1[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H18N6O4/c17-9-4-2-1-3-8(9)16(13(25)12(24)10(5-23)26-16)22-7-21-11-14(18)19-6-20-15(11)22/h1-4,6-7,10,12-13,23-25H,5,17H2,(H2,18,19,20)/t10-,12-,13-,16-/m1/s1
InChIKeyHVJMPZIYTRLEMV-XNIJJKJLSA-N
XLogP-1.20
TPSA165.56 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 5-1.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 126731683
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154422167
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(1S)-1-phenylethyl]oxolane-3,4-diol
CID 70869379
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67570457
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70869409
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 68646354
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[2-(2-methylphenyl)ethyl]oxolane-3,4-diol
CID 175857754
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70499588
(2R,3R,4S,5R)-2-(2-aminoprop-2-enyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67537410
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-(5,5-diphenylpentyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 70425484
(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 58142645
(2R,3R,4R,5R)-2-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxane-3,4,5-triol
CID 139896147

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(2-aminophenyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(2-aminophenyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 67861348) is (2R,3R,4S,5R)-2-(2-aminophenyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(2-aminophenyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(2-aminophenyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ccccc1[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(2-aminophenyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is HVJMPZIYTRLEMV-XNIJJKJLSA-N. The full InChI is InChI=1S/C16H18N6O4/c17-9-4-2-1-3-8(9)16(13(25)12(24)10(5-23)26-16)22-7-21-11-14(18)19-6-20-15(11)22/h1-4,6-7,10,12-13,23-25H,5,17H2,(H2,18,19,20)/t10-,12-,13-,16-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(2-aminophenyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(2-aminophenyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 358.36 g/mol, XLogP of -1.20, 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-(2-aminophenyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 67861348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).