(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-dodecyl-3,4-dihydroxyoxolane-2-carboxamide

C22H36N6O4 — CID 10503646

IUPAC(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-dodecyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCCCCCCCCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H36N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-24-21(31)18-16(29)17(30)22(32-18)28-14-27-15-19(23)25-13-26-20(15)28/h13-14,16-18,22,29-30H,2-12H2,1H3,(H,24,31)(H2,23,25,26)/t16-,17+,18-,22+/m0/s1
InChIKeyVDTPBYBUCBOTNQ-RQXXJAGISA-N
MW448.57 g/mol
LogP2.06
Rot. Bonds13

About (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-dodecyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-dodecyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 10503646) has the molecular formula C22H36N6O4 and a molecular weight of 448.57 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-dodecyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-dodecyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID10503646
Molecular FormulaC22H36N6O4
Molecular Weight448.57 g/mol
Exact Mass448.28
IUPAC Name(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-dodecyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCCCCCCCCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H36N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-24-21(31)18-16(29)17(30)22(32-18)28-14-27-15-19(23)25-13-26-20(15)28/h13-14,16-18,22,29-30H,2-12H2,1H3,(H,24,31)(H2,23,25,26)/t16-,17+,18-,22+/m0/s1
InChIKeyVDTPBYBUCBOTNQ-RQXXJAGISA-N
XLogP2.06
TPSA148.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

(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-[3-(ethylcarbamoylamino)propyl]-3,4-dihydroxyoxolane-2-carboxamide
CID 167462165
(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,5R)-5-(6-aminopurin-9-yl)-N-ethoxy-3,4-dihydroxyoxolane-2-carboxamide
CID 10734748
(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-[3-(diethoxyphosphorylmethylamino)-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide
CID 24949232
5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 72641180
5-(6-aminopurin-9-yl)-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 1761
(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 688430
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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-dodecyl-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-dodecyl-3,4-dihydroxyoxolane-2-carboxamide (CID 10503646) is (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-dodecyl-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-dodecyl-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-dodecyl-3,4-dihydroxyoxolane-2-carboxamide is CCCCCCCCCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-dodecyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is VDTPBYBUCBOTNQ-RQXXJAGISA-N. The full InChI is InChI=1S/C22H36N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-24-21(31)18-16(29)17(30)22(32-18)28-14-27-15-19(23)25-13-26-20(15)28/h13-14,16-18,22,29-30H,2-12H2,1H3,(H,24,31)(H2,23,25,26)/t16-,17+,18-,22+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-dodecyl-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-dodecyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 2.06, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-dodecyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 10503646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).