(2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-(cyclopropylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide

C27H31N7O4 — CID 46876498

IUPAC(2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-(cyclopropylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
SMILESO=C(NC1CC1)[C@H]1OC(n2cnc3c(NCCc4cn(CC5CC5)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H31N7O4/c35-21-22(36)27(38-23(21)26(37)32-17-7-8-17)34-14-31-20-24(29-13-30-25(20)34)28-10-9-16-12-33(11-15-5-6-15)19-4-2-1-3-18(16)19/h1-4,12-15,17,21-23,27,35-36H,5-11H2,(H,32,37)(H,28,29,30)/t21-,22+,23-,27?/m0/s1
InChIKeyXYKNFAGZNIFBEU-IQIGHWHNSA-N
MW517.59 g/mol
LogP1.74
Rot. Bonds9

About (2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-(cyclopropylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-(cyclopropylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 46876498) has the molecular formula C27H31N7O4 and a molecular weight of 517.59 g/mol. Its IUPAC name is (2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-(cyclopropylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-(cyclopropylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID46876498
Molecular FormulaC27H31N7O4
Molecular Weight517.59 g/mol
Exact Mass517.24
IUPAC Name(2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-(cyclopropylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
SMILESO=C(NC1CC1)[C@H]1OC(n2cnc3c(NCCc4cn(CC5CC5)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H31N7O4/c35-21-22(36)27(38-23(21)26(37)32-17-7-8-17)34-14-31-20-24(29-13-30-25(20)34)28-10-9-16-12-33(11-15-5-6-15)19-4-2-1-3-18(16)19/h1-4,12-15,17,21-23,27,35-36H,5-11H2,(H,32,37)(H,28,29,30)/t21-,22+,23-,27?/m0/s1
InChIKeyXYKNFAGZNIFBEU-IQIGHWHNSA-N
XLogP1.74
TPSA139.35 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-piperidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide
CID 19365686
(2R,3R,4S)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-piperidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide
CID 54046901
(3aR,4R,6S,6aS)-N-cyclopropyl-2,2-dimethyl-4-[6-[2-[1-(naphthalen-1-ylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10461848
(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 688430
5-(6-aminopurin-9-yl)-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 1761
(3aR,4R,6S,6aS)-4-[6-[2-(1-cyclopentyl-2-methylindol-3-yl)ethylamino]purin-9-yl]-N-cyclopropyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10099855
(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(4-phenylbutylamino)purin-9-yl]oxolane-2-carboxamide
CID 164622009
5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 56674033
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 153099024
(2R,3R,4S,5R)-2-[6-[2-(1-benzylimidazol-4-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 24832767
(2R,3S,4R,5R)-2-(aminomethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;hydrochloride
CID 121486836
(3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874713

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-(cyclopropylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-(cyclopropylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide (CID 46876498) is (2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-(cyclopropylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-(cyclopropylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-(cyclopropylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide is O=C(NC1CC1)[C@H]1OC(n2cnc3c(NCCc4cn(CC5CC5)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-(cyclopropylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is XYKNFAGZNIFBEU-IQIGHWHNSA-N. The full InChI is InChI=1S/C27H31N7O4/c35-21-22(36)27(38-23(21)26(37)32-17-7-8-17)34-14-31-20-24(29-13-30-25(20)34)28-10-9-16-12-33(11-15-5-6-15)19-4-2-1-3-18(16)19/h1-4,12-15,17,21-23,27,35-36H,5-11H2,(H,32,37)(H,28,29,30)/t21-,22+,23-,27?/m0/s1.
What are the key properties of (2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-(cyclopropylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-(cyclopropylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 517.59 g/mol, XLogP of 1.74, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-(cyclopropylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 46876498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).