(2R,5R)-2-[2-chloro-6-(1,2,3,4-tetrahydronaphthalen-1-yloxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C20H22ClN5O5 — CID 57152125

IUPAC(2R,5R)-2-[2-chloro-6-(1,2,3,4-tetrahydronaphthalen-1-yloxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NOC4CCCc5ccccc54)nc(Cl)nc32)C(O)C1O
InChIInChI=1S/C20H22ClN5O5/c21-20-23-17(25-31-12-7-3-5-10-4-1-2-6-11(10)12)14-18(24-20)26(9-22-14)19-16(29)15(28)13(8-27)30-19/h1-2,4,6,9,12-13,15-16,19,27-29H,3,5,7-8H2,(H,23,24,25)/t12?,13-,15?,16?,19-/m1/s1
InChIKeyZVIPVFYOHIIKSZ-YHVDPHMJSA-N
MW447.88 g/mol
LogP1.51
Rot. Bonds5

About (2R,5R)-2-[2-chloro-6-(1,2,3,4-tetrahydronaphthalen-1-yloxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,5R)-2-[2-chloro-6-(1,2,3,4-tetrahydronaphthalen-1-yloxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 57152125) has the molecular formula C20H22ClN5O5 and a molecular weight of 447.88 g/mol. Its IUPAC name is (2R,5R)-2-[2-chloro-6-(1,2,3,4-tetrahydronaphthalen-1-yloxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-[2-chloro-6-(1,2,3,4-tetrahydronaphthalen-1-yloxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID57152125
Molecular FormulaC20H22ClN5O5
Molecular Weight447.88 g/mol
Exact Mass447.13
IUPAC Name(2R,5R)-2-[2-chloro-6-(1,2,3,4-tetrahydronaphthalen-1-yloxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NOC4CCCc5ccccc54)nc(Cl)nc32)C(O)C1O
InChIInChI=1S/C20H22ClN5O5/c21-20-23-17(25-31-12-7-3-5-10-4-1-2-6-11(10)12)14-18(24-20)26(9-22-14)19-16(29)15(28)13(8-27)30-19/h1-2,4,6,9,12-13,15-16,19,27-29H,3,5,7-8H2,(H,23,24,25)/t12?,13-,15?,16?,19-/m1/s1
InChIKeyZVIPVFYOHIIKSZ-YHVDPHMJSA-N
XLogP1.51
TPSA134.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
(2R,3S,4R,5R)-2-[2-chloro-6-(pyridin-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 87600096
(2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentyloxyamino)purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol
CID 22868429
(3R,4S)-2-[2-chloro-6-[[(1S)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 88893459
actinium;(2R,3R,4S,5R)-2-(2,6-dichloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59060553
(2R,5R)-2-[2-chloro-6-(2-phenylpiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 174010479
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(2R,5R)-2-[2-chloro-6-[2-(4-methylphenyl)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57075638
(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopropylmethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 175232976
(2R,4R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate
CID 155885669
(2R,3R,4S,5R)-2-[2-chloro-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59035052

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[2-chloro-6-(1,2,3,4-tetrahydronaphthalen-1-yloxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-[2-chloro-6-(1,2,3,4-tetrahydronaphthalen-1-yloxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 57152125) is (2R,5R)-2-[2-chloro-6-(1,2,3,4-tetrahydronaphthalen-1-yloxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-[2-chloro-6-(1,2,3,4-tetrahydronaphthalen-1-yloxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-[2-chloro-6-(1,2,3,4-tetrahydronaphthalen-1-yloxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(NOC4CCCc5ccccc54)nc(Cl)nc32)C(O)C1O.
What is the InChIKey of (2R,5R)-2-[2-chloro-6-(1,2,3,4-tetrahydronaphthalen-1-yloxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is ZVIPVFYOHIIKSZ-YHVDPHMJSA-N. The full InChI is InChI=1S/C20H22ClN5O5/c21-20-23-17(25-31-12-7-3-5-10-4-1-2-6-11(10)12)14-18(24-20)26(9-22-14)19-16(29)15(28)13(8-27)30-19/h1-2,4,6,9,12-13,15-16,19,27-29H,3,5,7-8H2,(H,23,24,25)/t12?,13-,15?,16?,19-/m1/s1.
What are the key properties of (2R,5R)-2-[2-chloro-6-(1,2,3,4-tetrahydronaphthalen-1-yloxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,5R)-2-[2-chloro-6-(1,2,3,4-tetrahydronaphthalen-1-yloxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 447.88 g/mol, XLogP of 1.51, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[2-chloro-6-(1,2,3,4-tetrahydronaphthalen-1-yloxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 57152125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).