(2R,3R,4S,5R)-2-[6-amino-2-(3-cyclohexyloxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-amino-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C38H44N10O10 — CID 160536225

IUPAC(2R,3R,4S,5R)-2-[6-amino-2-(3-cyclohexyloxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-amino-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(C#CCOC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.Nc1nc(C#CCOc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H25N5O5.C19H19N5O5/c2*20-17-14-18(24(10-21-14)19-16(27)15(26)12(9-25)29-19)23-13(22-17)7-4-8-28-11-5-2-1-3-6-11/h10-12,15-16,19,25-27H,1-3,5-6,8-9H2,(H2,20,22,23);1-3,5-6,10,12,15-16,19,25-27H,8-9H2,(H2,20,22,23)/t2*12-,15-,16-,19-/m11/s1
InChIKeyQWERQNOFSOTLMZ-RZKZORCISA-N
MW800.83 g/mol
LogP-0.83
Rot. Bonds8

About (2R,3R,4S,5R)-2-[6-amino-2-(3-cyclohexyloxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-amino-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-2-(3-cyclohexyloxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-amino-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 160536225) has the molecular formula C38H44N10O10 and a molecular weight of 800.83 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-2-(3-cyclohexyloxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-amino-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-2-(3-cyclohexyloxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-amino-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID160536225
Molecular FormulaC38H44N10O10
Molecular Weight800.83 g/mol
Exact Mass800.32
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-2-(3-cyclohexyloxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-amino-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(C#CCOC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.Nc1nc(C#CCOc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H25N5O5.C19H19N5O5/c2*20-17-14-18(24(10-21-14)19-16(27)15(26)12(9-25)29-19)23-13(22-17)7-4-8-28-11-5-2-1-3-6-11/h10-12,15-16,19,25-27H,1-3,5-6,8-9H2,(H2,20,22,23);1-3,5-6,10,12,15-16,19,25-27H,8-9H2,(H2,20,22,23)/t2*12-,15-,16-,19-/m11/s1
InChIKeyQWERQNOFSOTLMZ-RZKZORCISA-N
XLogP-0.83
TPSA297.54 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.83
LogP ≤ 5-0.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-2-[6-amino-2-(3-cyclohexyloxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-amino-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-[6-(cyclopropylamino)-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 69424287
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(3-phenoxyprop-1-ynyl)-6-(propan-2-ylamino)purin-9-yl]oxolane-3,4-diol
CID 69425822
phenyl 4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 25093963
(2R,3R,4S,5R)-2-[6-amino-2-[3-(1-hydroxycyclooctyl)prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54143429
(2R,5R)-2-[6-amino-2-(2-cyclopropylethynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57277694
(2R,3R,4S,5R)-2-[6-amino-2-[4-(1-hydroxycycloheptyl)but-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54151173
2-(6-amino-2-cyclohexyloxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14842853
(2R,5R)-2-[6-amino-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57006792
(3R,4S,5R)-2-(6-amino-2-oct-1-ynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875357
(2R,5R)-2-(6-amino-2-ethynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 89259724
(3R,4S,5R)-2-[6-amino-2-[2-(1-hydroxycyclopentyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875406
(2R,5R)-2-[6-amino-2-[2-(1-hydroxycyclopentyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57299211

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-(3-cyclohexyloxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-amino-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-(3-cyclohexyloxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-amino-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 160536225) is (2R,3R,4S,5R)-2-[6-amino-2-(3-cyclohexyloxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-amino-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-2-(3-cyclohexyloxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-amino-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-2-(3-cyclohexyloxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-amino-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(C#CCOC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.Nc1nc(C#CCOc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-2-(3-cyclohexyloxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-amino-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is QWERQNOFSOTLMZ-RZKZORCISA-N. The full InChI is InChI=1S/C19H25N5O5.C19H19N5O5/c2*20-17-14-18(24(10-21-14)19-16(27)15(26)12(9-25)29-19)23-13(22-17)7-4-8-28-11-5-2-1-3-6-11/h10-12,15-16,19,25-27H,1-3,5-6,8-9H2,(H2,20,22,23);1-3,5-6,10,12,15-16,19,25-27H,8-9H2,(H2,20,22,23)/t2*12-,15-,16-,19-/m11/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-2-(3-cyclohexyloxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-amino-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-2-(3-cyclohexyloxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-amino-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 800.83 g/mol, XLogP of -0.83, 8 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-amino-2-(3-cyclohexyloxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-amino-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 160536225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).