(3R,4S,5R)-2-[6-[(3-amino-2-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C17H19ClN6O4 — CID 66754867

IUPAC(3R,4S,5R)-2-[6-[(3-amino-2-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1cccc(CNc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)c1Cl
InChIInChI=1S/C17H19ClN6O4/c18-11-8(2-1-3-9(11)19)4-20-15-12-16(22-6-21-15)24(7-23-12)17-14(27)13(26)10(5-25)28-17/h1-3,6-7,10,13-14,17,25-27H,4-5,19H2,(H,20,21,22)/t10-,13-,14-,17?/m1/s1
InChIKeyMQRVQGAJRKVJDQ-NVONZOAYSA-N
MW406.83 g/mol
LogP0.29
Rot. Bonds5

About (3R,4S,5R)-2-[6-[(3-amino-2-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S,5R)-2-[6-[(3-amino-2-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 66754867) has the molecular formula C17H19ClN6O4 and a molecular weight of 406.83 g/mol. Its IUPAC name is (3R,4S,5R)-2-[6-[(3-amino-2-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[6-[(3-amino-2-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID66754867
Molecular FormulaC17H19ClN6O4
Molecular Weight406.83 g/mol
Exact Mass406.12
IUPAC Name(3R,4S,5R)-2-[6-[(3-amino-2-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1cccc(CNc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)c1Cl
InChIInChI=1S/C17H19ClN6O4/c18-11-8(2-1-3-9(11)19)4-20-15-12-16(22-6-21-15)24(7-23-12)17-14(27)13(26)10(5-25)28-17/h1-3,6-7,10,13-14,17,25-27H,4-5,19H2,(H,20,21,22)/t10-,13-,14-,17?/m1/s1
InChIKeyMQRVQGAJRKVJDQ-NVONZOAYSA-N
XLogP0.29
TPSA151.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 50.29
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,3R,4S,5R)-2-[6-[(2-aminophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754711
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428
(2R,3R,4R,5S)-2-[6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604676
(2R,3S,4S,5R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121397953
4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzene-1,2,3-triol
CID 87135808
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399345
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 10407877
(2R,3R,4S,5R)-2-[6-[(2-chloro-3,6-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754968
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(pyren-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 89211978
(3R,4S,5R)-2-[6-[(3,5-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877127
(3R,4S,5R)-2-[6-[(5-chloro-2,3-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754543
(2R,3R,4S,5R)-2-[6-[(2,4-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10046077

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[6-[(3-amino-2-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-[6-[(3-amino-2-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 66754867) is (3R,4S,5R)-2-[6-[(3-amino-2-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-[6-[(3-amino-2-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-[6-[(3-amino-2-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1cccc(CNc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)c1Cl.
What is the InChIKey of (3R,4S,5R)-2-[6-[(3-amino-2-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is MQRVQGAJRKVJDQ-NVONZOAYSA-N. The full InChI is InChI=1S/C17H19ClN6O4/c18-11-8(2-1-3-9(11)19)4-20-15-12-16(22-6-21-15)24(7-23-12)17-14(27)13(26)10(5-25)28-17/h1-3,6-7,10,13-14,17,25-27H,4-5,19H2,(H,20,21,22)/t10-,13-,14-,17?/m1/s1.
What are the key properties of (3R,4S,5R)-2-[6-[(3-amino-2-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-[6-[(3-amino-2-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 406.83 g/mol, XLogP of 0.29, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-[6-[(3-amino-2-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 66754867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).