(2R,3S,4R,5R)-2-ethyl-5-[6-[(2-hydroxycyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-ethyl-5-[6-[(2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;methane

C34H52N10O7 — CID 160708997

IUPAC(2R,3S,4R,5R)-2-ethyl-5-[6-[(2-hydroxycyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-ethyl-5-[6-[(2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;methane
SMILESC.CC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4C)ncnc32)[C@H](O)[C@@H]1O.CC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4O)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H25N5O3.C16H23N5O4.CH4/c1-3-11-13(23)14(24)17(25-11)22-8-20-12-15(18-7-19-16(12)22)21-10-6-4-5-9(10)2;1-2-10-12(23)13(24)16(25-10)21-7-19-11-14(17-6-18-15(11)21)20-8-4-3-5-9(8)22;/h7-11,13-14,17,23-24H,3-6H2,1-2H3,(H,18,19,21);6-10,12-13,16,22-24H,2-5H2,1H3,(H,17,18,20);1H4/t9?,10?,11-,13-,14-,17-;8?,9?,10-,12-,13-,16-;/m11./s1
InChIKeyRRPJALALBZBKBU-UKOOSHKMSA-N
MW712.85 g/mol
LogP2.27
Rot. Bonds8

About (2R,3S,4R,5R)-2-ethyl-5-[6-[(2-hydroxycyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-ethyl-5-[6-[(2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;methane

(2R,3S,4R,5R)-2-ethyl-5-[6-[(2-hydroxycyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-ethyl-5-[6-[(2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;methane (PubChem CID 160708997) has the molecular formula C34H52N10O7 and a molecular weight of 712.85 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-ethyl-5-[6-[(2-hydroxycyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-ethyl-5-[6-[(2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;methane.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-ethyl-5-[6-[(2-hydroxycyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-ethyl-5-[6-[(2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;methane
PubChem CID160708997
Molecular FormulaC34H52N10O7
Molecular Weight712.85 g/mol
Exact Mass712.40
IUPAC Name(2R,3S,4R,5R)-2-ethyl-5-[6-[(2-hydroxycyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-ethyl-5-[6-[(2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;methane
SMILESC.CC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4C)ncnc32)[C@H](O)[C@@H]1O.CC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4O)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H25N5O3.C16H23N5O4.CH4/c1-3-11-13(23)14(24)17(25-11)22-8-20-12-15(18-7-19-16(12)22)21-10-6-4-5-9(10)2;1-2-10-12(23)13(24)16(25-10)21-7-19-11-14(17-6-18-15(11)21)20-8-4-3-5-9(8)22;/h7-11,13-14,17,23-24H,3-6H2,1-2H3,(H,18,19,21);6-10,12-13,16,22-24H,2-5H2,1H3,(H,17,18,20);1H4/t9?,10?,11-,13-,14-,17-;8?,9?,10-,12-,13-,16-;/m11./s1
InChIKeyRRPJALALBZBKBU-UKOOSHKMSA-N
XLogP2.27
TPSA230.87 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.85
LogP ≤ 52.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze (2R,3S,4R,5R)-2-ethyl-5-[6-[(2-hydroxycyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-ethyl-5-[6-[(2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;methane with MolForge

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Related Compounds

(2S,3R,4S,5R)-2-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56620851
(3R,4S)-2-[6-[[(2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 155694828
(2R,5R)-2-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 167070145
(2S,3S,4R,5R)-2-(chloromethyl)-5-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol
CID 16656271
2-[6-(cyclopentylamino)purin-9-yl]-5-ethyloxolane-3,4-diol
CID 76777733
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(1R,2S)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolan-2-yl]methyl nitrate
CID 59789654
(2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-(sulfanylmethyl)oxolane-3,4-diol
CID 137454747
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(methylaminomethyl)oxolane-3,4-diol
CID 71450934
(2R,3R,4S,5R)-2-[6-[[(1S,5S)-2,3-dideuterio-5-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10736906
2-[6-(cyclopentylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 14836036
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(2-cyclopentylethyl)oxolane-3,4-diol
CID 21021557

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-ethyl-5-[6-[(2-hydroxycyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-ethyl-5-[6-[(2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;methane?
The IUPAC name of (2R,3S,4R,5R)-2-ethyl-5-[6-[(2-hydroxycyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-ethyl-5-[6-[(2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;methane (CID 160708997) is (2R,3S,4R,5R)-2-ethyl-5-[6-[(2-hydroxycyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-ethyl-5-[6-[(2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;methane.
What is the SMILES notation for (2R,3S,4R,5R)-2-ethyl-5-[6-[(2-hydroxycyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-ethyl-5-[6-[(2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;methane?
The canonical SMILES for (2R,3S,4R,5R)-2-ethyl-5-[6-[(2-hydroxycyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-ethyl-5-[6-[(2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;methane is C.CC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4C)ncnc32)[C@H](O)[C@@H]1O.CC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4O)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-ethyl-5-[6-[(2-hydroxycyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-ethyl-5-[6-[(2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;methane?
The InChIKey is RRPJALALBZBKBU-UKOOSHKMSA-N. The full InChI is InChI=1S/C17H25N5O3.C16H23N5O4.CH4/c1-3-11-13(23)14(24)17(25-11)22-8-20-12-15(18-7-19-16(12)22)21-10-6-4-5-9(10)2;1-2-10-12(23)13(24)16(25-10)21-7-19-11-14(17-6-18-15(11)21)20-8-4-3-5-9(8)22;/h7-11,13-14,17,23-24H,3-6H2,1-2H3,(H,18,19,21);6-10,12-13,16,22-24H,2-5H2,1H3,(H,17,18,20);1H4/t9?,10?,11-,13-,14-,17-;8?,9?,10-,12-,13-,16-;/m11./s1.
What are the key properties of (2R,3S,4R,5R)-2-ethyl-5-[6-[(2-hydroxycyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-ethyl-5-[6-[(2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;methane?
(2R,3S,4R,5R)-2-ethyl-5-[6-[(2-hydroxycyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-ethyl-5-[6-[(2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;methane has a molecular weight of 712.85 g/mol, XLogP of 2.27, 8 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-ethyl-5-[6-[(2-hydroxycyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-ethyl-5-[6-[(2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;methane is sourced from PubChem (CID 160708997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).