(2R,5R)-2-(hydroxymethyl)-5-[6-(1-naphthalen-2-ylethylamino)purin-9-yl]oxolan-3-ol

C22H23N5O3 — CID 70913002

IUPAC(2R,5R)-2-(hydroxymethyl)-5-[6-(1-naphthalen-2-ylethylamino)purin-9-yl]oxolan-3-ol
SMILESCC(Nc1ncnc2c1ncn2[C@H]1CC(O)[C@@H](CO)O1)c1ccc2ccccc2c1
InChIInChI=1S/C22H23N5O3/c1-13(15-7-6-14-4-2-3-5-16(14)8-15)26-21-20-22(24-11-23-21)27(12-25-20)19-9-17(29)18(10-28)30-19/h2-8,11-13,17-19,28-29H,9-10H2,1H3,(H,23,24,26)/t13?,17?,18-,19-/m1/s1
InChIKeyJUVWOVMJYALPHO-QAZKEQNZSA-N
MW405.46 g/mol
LogP2.79
Rot. Bonds5

About (2R,5R)-2-(hydroxymethyl)-5-[6-(1-naphthalen-2-ylethylamino)purin-9-yl]oxolan-3-ol

(2R,5R)-2-(hydroxymethyl)-5-[6-(1-naphthalen-2-ylethylamino)purin-9-yl]oxolan-3-ol (PubChem CID 70913002) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is (2R,5R)-2-(hydroxymethyl)-5-[6-(1-naphthalen-2-ylethylamino)purin-9-yl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,5R)-2-(hydroxymethyl)-5-[6-(1-naphthalen-2-ylethylamino)purin-9-yl]oxolan-3-ol
PubChem CID70913002
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name(2R,5R)-2-(hydroxymethyl)-5-[6-(1-naphthalen-2-ylethylamino)purin-9-yl]oxolan-3-ol
SMILESCC(Nc1ncnc2c1ncn2[C@H]1CC(O)[C@@H](CO)O1)c1ccc2ccccc2c1
InChIInChI=1S/C22H23N5O3/c1-13(15-7-6-14-4-2-3-5-16(14)8-15)26-21-20-22(24-11-23-21)27(12-25-20)19-9-17(29)18(10-28)30-19/h2-8,11-13,17-19,28-29H,9-10H2,1H3,(H,23,24,26)/t13?,17?,18-,19-/m1/s1
InChIKeyJUVWOVMJYALPHO-QAZKEQNZSA-N
XLogP2.79
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 71267965
2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 137395224
(2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol
CID 21338227
phenyl N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate
CID 90685689
N-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pyridine-2-carboxamide
CID 78064189
1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea
CID 78064206
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamic acid
CID 146237407
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 86676865
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(4-hydroxy-1-pyridin-3-ylbutyl)amino]purin-9-yl]oxolan-3-ol
CID 155883060
(2R,5S)-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolan-3-ol
CID 163914007
4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]naphthalene-1,2-dione
CID 71368663
(2R,3S,5R)-2-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267726

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-(hydroxymethyl)-5-[6-(1-naphthalen-2-ylethylamino)purin-9-yl]oxolan-3-ol?
The IUPAC name of (2R,5R)-2-(hydroxymethyl)-5-[6-(1-naphthalen-2-ylethylamino)purin-9-yl]oxolan-3-ol (CID 70913002) is (2R,5R)-2-(hydroxymethyl)-5-[6-(1-naphthalen-2-ylethylamino)purin-9-yl]oxolan-3-ol.
What is the SMILES notation for (2R,5R)-2-(hydroxymethyl)-5-[6-(1-naphthalen-2-ylethylamino)purin-9-yl]oxolan-3-ol?
The canonical SMILES for (2R,5R)-2-(hydroxymethyl)-5-[6-(1-naphthalen-2-ylethylamino)purin-9-yl]oxolan-3-ol is CC(Nc1ncnc2c1ncn2[C@H]1CC(O)[C@@H](CO)O1)c1ccc2ccccc2c1.
What is the InChIKey of (2R,5R)-2-(hydroxymethyl)-5-[6-(1-naphthalen-2-ylethylamino)purin-9-yl]oxolan-3-ol?
The InChIKey is JUVWOVMJYALPHO-QAZKEQNZSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-13(15-7-6-14-4-2-3-5-16(14)8-15)26-21-20-22(24-11-23-21)27(12-25-20)19-9-17(29)18(10-28)30-19/h2-8,11-13,17-19,28-29H,9-10H2,1H3,(H,23,24,26)/t13?,17?,18-,19-/m1/s1.
What are the key properties of (2R,5R)-2-(hydroxymethyl)-5-[6-(1-naphthalen-2-ylethylamino)purin-9-yl]oxolan-3-ol?
(2R,5R)-2-(hydroxymethyl)-5-[6-(1-naphthalen-2-ylethylamino)purin-9-yl]oxolan-3-ol has a molecular weight of 405.46 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-(hydroxymethyl)-5-[6-(1-naphthalen-2-ylethylamino)purin-9-yl]oxolan-3-ol is sourced from PubChem (CID 70913002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).