(2S,3S,4R)-5-(6-aminopurin-9-yl)-N-[2-(diethylamino)ethyl]-3,4-dihydroxyoxolane-2-carboxamide

C16H25N7O4 — CID 21152090

IUPAC(2S,3S,4R)-5-(6-aminopurin-9-yl)-N-[2-(diethylamino)ethyl]-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCN(CC)CCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H25N7O4/c1-3-22(4-2)6-5-18-15(26)12-10(24)11(25)16(27-12)23-8-21-9-13(17)19-7-20-14(9)23/h7-8,10-12,16,24-25H,3-6H2,1-2H3,(H,18,26)(H2,17,19,20)/t10-,11+,12-,16?/m0/s1
InChIKeyGCHBQJVYMUFPSP-USDBNLMRSA-N
MW379.42 g/mol
LogP-1.51
Rot. Bonds7

About (2S,3S,4R)-5-(6-aminopurin-9-yl)-N-[2-(diethylamino)ethyl]-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R)-5-(6-aminopurin-9-yl)-N-[2-(diethylamino)ethyl]-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 21152090) has the molecular formula C16H25N7O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (2S,3S,4R)-5-(6-aminopurin-9-yl)-N-[2-(diethylamino)ethyl]-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-5-(6-aminopurin-9-yl)-N-[2-(diethylamino)ethyl]-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID21152090
Molecular FormulaC16H25N7O4
Molecular Weight379.42 g/mol
Exact Mass379.20
IUPAC Name(2S,3S,4R)-5-(6-aminopurin-9-yl)-N-[2-(diethylamino)ethyl]-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCN(CC)CCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H25N7O4/c1-3-22(4-2)6-5-18-15(26)12-10(24)11(25)16(27-12)23-8-21-9-13(17)19-7-20-14(9)23/h7-8,10-12,16,24-25H,3-6H2,1-2H3,(H,18,26)(H2,17,19,20)/t10-,11+,12-,16?/m0/s1
InChIKeyGCHBQJVYMUFPSP-USDBNLMRSA-N
XLogP-1.51
TPSA151.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 5-1.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S,3S,4S,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 7068779
(2S,3S,4R)-5-(6-aminopurin-9-yl)-N-dodecyl-3,4-dihydroxyoxolane-2-carboxamide
CID 46875266
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-dodecyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10503646
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-(ethylcarbamoylamino)propyl]-3,4-dihydroxyoxolane-2-carboxamide
CID 167462165
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydroxyoxolane-2-carboxamide
CID 51360241
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethoxy-3,4-dihydroxyoxolane-2-carboxamide
CID 10734748
5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 72641180
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-(diethoxyphosphorylmethylamino)-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide
CID 24949232
5-(6-aminopurin-9-yl)-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 1761
ethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate
CID 92526208
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-[bis(diethoxyphosphoryl)methylamino]-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide
CID 59441550
(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 7264462

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-5-(6-aminopurin-9-yl)-N-[2-(diethylamino)ethyl]-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R)-5-(6-aminopurin-9-yl)-N-[2-(diethylamino)ethyl]-3,4-dihydroxyoxolane-2-carboxamide (CID 21152090) is (2S,3S,4R)-5-(6-aminopurin-9-yl)-N-[2-(diethylamino)ethyl]-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R)-5-(6-aminopurin-9-yl)-N-[2-(diethylamino)ethyl]-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R)-5-(6-aminopurin-9-yl)-N-[2-(diethylamino)ethyl]-3,4-dihydroxyoxolane-2-carboxamide is CCN(CC)CCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R)-5-(6-aminopurin-9-yl)-N-[2-(diethylamino)ethyl]-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is GCHBQJVYMUFPSP-USDBNLMRSA-N. The full InChI is InChI=1S/C16H25N7O4/c1-3-22(4-2)6-5-18-15(26)12-10(24)11(25)16(27-12)23-8-21-9-13(17)19-7-20-14(9)23/h7-8,10-12,16,24-25H,3-6H2,1-2H3,(H,18,26)(H2,17,19,20)/t10-,11+,12-,16?/m0/s1.
What are the key properties of (2S,3S,4R)-5-(6-aminopurin-9-yl)-N-[2-(diethylamino)ethyl]-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R)-5-(6-aminopurin-9-yl)-N-[2-(diethylamino)ethyl]-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 379.42 g/mol, XLogP of -1.51, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-5-(6-aminopurin-9-yl)-N-[2-(diethylamino)ethyl]-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 21152090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).