(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3,4-dihydroxyoxolane-2-carboxamide

C19H29N7O4 — CID 110145078

IUPAC(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3,4-dihydroxyoxolane-2-carboxamide
SMILESCC(C)(CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)CN1CCCC1
InChIInChI=1S/C19H29N7O4/c1-19(2,8-25-5-3-4-6-25)7-21-17(29)14-12(27)13(28)18(30-14)26-10-24-11-15(20)22-9-23-16(11)26/h9-10,12-14,18,27-28H,3-8H2,1-2H3,(H,21,29)(H2,20,22,23)/t12-,13+,14-,18+/m0/s1
InChIKeyGRAPFAWOTWVXNM-MOROJQBDSA-N
MW419.49 g/mol
LogP-0.73
Rot. Bonds6

About (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 110145078) has the molecular formula C19H29N7O4 and a molecular weight of 419.49 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID110145078
Molecular FormulaC19H29N7O4
Molecular Weight419.49 g/mol
Exact Mass419.23
IUPAC Name(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3,4-dihydroxyoxolane-2-carboxamide
SMILESCC(C)(CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)CN1CCCC1
InChIInChI=1S/C19H29N7O4/c1-19(2,8-25-5-3-4-6-25)7-21-17(29)14-12(27)13(28)18(30-14)26-10-24-11-15(20)22-9-23-16(11)26/h9-10,12-14,18,27-28H,3-8H2,1-2H3,(H,21,29)(H2,20,22,23)/t12-,13+,14-,18+/m0/s1
InChIKeyGRAPFAWOTWVXNM-MOROJQBDSA-N
XLogP-0.73
TPSA151.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3,4-dihydroxyoxolane-2-carboxamide with MolForge

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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-[2-(diethylamino)ethyl]-3,4-dihydroxyoxolane-2-carboxamide
CID 21152090
(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,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
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethoxy-3,4-dihydroxyoxolane-2-carboxamide
CID 10734748
zinc;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]oxolane-2-carboxamide;propane
CID 158189056
[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-piperidin-1-ylmethanone
CID 46875958
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-(ethylcarbamoylamino)propyl]-3,4-dihydroxyoxolane-2-carboxamide
CID 167462165
(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide
CID 21128963

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3,4-dihydroxyoxolane-2-carboxamide (CID 110145078) is (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3,4-dihydroxyoxolane-2-carboxamide is CC(C)(CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)CN1CCCC1.
What is the InChIKey of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is GRAPFAWOTWVXNM-MOROJQBDSA-N. The full InChI is InChI=1S/C19H29N7O4/c1-19(2,8-25-5-3-4-6-25)7-21-17(29)14-12(27)13(28)18(30-14)26-10-24-11-15(20)22-9-23-16(11)26/h9-10,12-14,18,27-28H,3-8H2,1-2H3,(H,21,29)(H2,20,22,23)/t12-,13+,14-,18+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 419.49 g/mol, XLogP of -0.73, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 110145078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).