(2S,3S,4R,5R)-5-[6-(tert-butylcarbamoylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C17H25N7O5 — CID 11795673

IUPAC(2S,3S,4R,5R)-5-[6-(tert-butylcarbamoylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)NC(C)(C)C)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H25N7O5/c1-5-18-14(27)11-9(25)10(26)15(29-11)24-7-21-8-12(19-6-20-13(8)24)22-16(28)23-17(2,3)4/h6-7,9-11,15,25-26H,5H2,1-4H3,(H,18,27)(H2,19,20,22,23,28)/t9-,10+,11-,15+/m0/s1
InChIKeyMRRBCVYDFJHRNY-BQVMBELUSA-N
MW407.43 g/mol
LogP-0.50
Rot. Bonds4

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

(2S,3S,4R,5R)-5-[6-(tert-butylcarbamoylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 11795673) has the molecular formula C17H25N7O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-(tert-butylcarbamoylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[6-(tert-butylcarbamoylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID11795673
Molecular FormulaC17H25N7O5
Molecular Weight407.43 g/mol
Exact Mass407.19
IUPAC Name(2S,3S,4R,5R)-5-[6-(tert-butylcarbamoylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)NC(C)(C)C)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H25N7O5/c1-5-18-14(27)11-9(25)10(26)15(29-11)24-7-21-8-12(19-6-20-13(8)24)22-16(28)23-17(2,3)4/h6-7,9-11,15,25-26H,5H2,1-4H3,(H,18,27)(H2,19,20,22,23,28)/t9-,10+,11-,15+/m0/s1
InChIKeyMRRBCVYDFJHRNY-BQVMBELUSA-N
XLogP-0.50
TPSA163.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 5-0.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,3S,4R)-5-[6-[[4-(tert-butylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 46877313
(3aR,4R,6S,6aS)-4-[6-(tert-butylcarbamoylamino)purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10527397
(2S,3S,4R,5R)-N-ethyl-5-[6-[(3-fluorophenyl)carbamoylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
CID 10551314
(2S,3S,4S,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 7068779
(2S,3S,4R,5R)-5-[6-(4-chloroanilino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 101033167
(2S,3S,4R,5R)-5-[6-[[4-(2,5-dihydropyrrol-1-ylsulfonyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 11295914
5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 580397
(3aR,4R,6S,6aS)-N-ethyl-4-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(2S,3S,4R,5R)-N-ethyl-5-[6-[[4-(ethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
CID 157125423
(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(3-nitrophenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
CID 10049042
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-(ethylcarbamoylamino)propyl]-3,4-dihydroxyoxolane-2-carboxamide
CID 167462165
9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-[[3-[pentyl(sulfinato)amino]phenyl]carbamoylamino]purine
CID 68900198
(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butylamino]purin-9-yl]oxolane-2-carboxamide
CID 73347573

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[6-(tert-butylcarbamoylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[6-(tert-butylcarbamoylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 11795673) is (2S,3S,4R,5R)-5-[6-(tert-butylcarbamoylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[6-(tert-butylcarbamoylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[6-(tert-butylcarbamoylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)NC(C)(C)C)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[6-(tert-butylcarbamoylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is MRRBCVYDFJHRNY-BQVMBELUSA-N. The full InChI is InChI=1S/C17H25N7O5/c1-5-18-14(27)11-9(25)10(26)15(29-11)24-7-21-8-12(19-6-20-13(8)24)22-16(28)23-17(2,3)4/h6-7,9-11,15,25-26H,5H2,1-4H3,(H,18,27)(H2,19,20,22,23,28)/t9-,10+,11-,15+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[6-(tert-butylcarbamoylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[6-(tert-butylcarbamoylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 407.43 g/mol, XLogP of -0.50, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[6-(tert-butylcarbamoylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 11795673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).