(2S,3S,4R,5R)-5-[6-amino-2-[2-(1-hydroxycyclopentyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C19H24N6O5 — CID 10432051

IUPAC(2S,3S,4R,5R)-5-[6-amino-2-[2-(1-hydroxycyclopentyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC4(O)CCCC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H24N6O5/c1-2-21-17(28)14-12(26)13(27)18(30-14)25-9-22-11-15(20)23-10(24-16(11)25)5-8-19(29)6-3-4-7-19/h9,12-14,18,26-27,29H,2-4,6-7H2,1H3,(H,21,28)(H2,20,23,24)/t12-,13+,14-,18+/m0/s1
InChIKeySYXSCACZBVVAPD-MOROJQBDSA-N
MW416.44 g/mol
LogP-1.18
Rot. Bonds3

About (2S,3S,4R,5R)-5-[6-amino-2-[2-(1-hydroxycyclopentyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-5-[6-amino-2-[2-(1-hydroxycyclopentyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 10432051) has the molecular formula C19H24N6O5 and a molecular weight of 416.44 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-amino-2-[2-(1-hydroxycyclopentyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[6-amino-2-[2-(1-hydroxycyclopentyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID10432051
Molecular FormulaC19H24N6O5
Molecular Weight416.44 g/mol
Exact Mass416.18
IUPAC Name(2S,3S,4R,5R)-5-[6-amino-2-[2-(1-hydroxycyclopentyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC4(O)CCCC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H24N6O5/c1-2-21-17(28)14-12(26)13(27)18(30-14)25-9-22-11-15(20)23-10(24-16(11)25)5-8-19(29)6-3-4-7-19/h9,12-14,18,26-27,29H,2-4,6-7H2,1H3,(H,21,28)(H2,20,23,24)/t12-,13+,14-,18+/m0/s1
InChIKeySYXSCACZBVVAPD-MOROJQBDSA-N
XLogP-1.18
TPSA168.64 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 5-1.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[6-amino-2-[2-(1-hydroxycyclopentyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[6-amino-2-[2-(1-hydroxycyclopentyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 10432051) is (2S,3S,4R,5R)-5-[6-amino-2-[2-(1-hydroxycyclopentyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[6-amino-2-[2-(1-hydroxycyclopentyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[6-amino-2-[2-(1-hydroxycyclopentyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC4(O)CCCC4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[6-amino-2-[2-(1-hydroxycyclopentyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is SYXSCACZBVVAPD-MOROJQBDSA-N. The full InChI is InChI=1S/C19H24N6O5/c1-2-21-17(28)14-12(26)13(27)18(30-14)25-9-22-11-15(20)23-10(24-16(11)25)5-8-19(29)6-3-4-7-19/h9,12-14,18,26-27,29H,2-4,6-7H2,1H3,(H,21,28)(H2,20,23,24)/t12-,13+,14-,18+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[6-amino-2-[2-(1-hydroxycyclopentyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[6-amino-2-[2-(1-hydroxycyclopentyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 416.44 g/mol, XLogP of -1.18, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[6-amino-2-[2-(1-hydroxycyclopentyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 10432051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).