1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid

C27H36N12O9S — CID 153420199

IUPAC1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid
SMILESCC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCCN1CCC(S(=O)(=O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)C2O)CC1C(=O)O
InChIInChI=1S/C27H36N12O9S/c1-27(2)18(34-15-20(37-27)35-26(29)36-22(15)42)23(43)30-4-6-38-5-3-11(7-12(38)25(44)45)49(46,47)8-13-16(40)17(41)24(48-13)39-10-33-14-19(28)31-9-32-21(14)39/h9-13,16-17,24,40-41H,3-8H2,1-2H3,(H,30,43)(H,44,45)(H2,28,31,32)(H4,29,35,36,37,42)/t11?,12?,13-,16?,17+,24-/m1/s1
InChIKeyLIEKVCRXNQELKW-JUOXFGDTSA-N
MW704.73 g/mol
LogP-2.88
Rot. Bonds9

About 1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid

1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid (PubChem CID 153420199) has the molecular formula C27H36N12O9S and a molecular weight of 704.73 g/mol. Its IUPAC name is 1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid
PubChem CID153420199
Molecular FormulaC27H36N12O9S
Molecular Weight704.73 g/mol
Exact Mass704.24
IUPAC Name1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid
SMILESCC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCCN1CCC(S(=O)(=O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)C2O)CC1C(=O)O
InChIInChI=1S/C27H36N12O9S/c1-27(2)18(34-15-20(37-27)35-26(29)36-22(15)42)23(43)30-4-6-38-5-3-11(7-12(38)25(44)45)49(46,47)8-13-16(40)17(41)24(48-13)39-10-33-14-19(28)31-9-32-21(14)39/h9-13,16-17,24,40-41H,3-8H2,1-2H3,(H,30,43)(H,44,45)(H2,28,31,32)(H4,29,35,36,37,42)/t11?,12?,13-,16?,17+,24-/m1/s1
InChIKeyLIEKVCRXNQELKW-JUOXFGDTSA-N
XLogP-2.88
TPSA319.25 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.73
LogP ≤ 5-2.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Analyze 1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid with MolForge

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Related Compounds

1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidine-2-carboxylic acid
CID 153420185
2-amino-N-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanylmethyl]piperazin-1-yl]-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carboxamide
CID 159588213
[2-[[(6S)-2-amino-7,7-dimethyl-4-oxo-3,5,6,8-tetrahydropteridine-6-carbonyl]amino]ethyl-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]amino]methylphosphonic acid
CID 135567394
2-amino-N-[2-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidin-1-yl]ethyl]-4-oxo-3H-pteridine-6-carboxamide
CID 162647050
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);bis(9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one)
CID 173295740
[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 154585556
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-(2-methoxyethylamino)ethyl-methylamino]methyl]oxolane-3,4-diol
CID 130214929
2-amino-4-[[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]butanoic acid
CID 71365315
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-4-oxo-3H-pteridine-6-carboxylate
CID 135567283
(2R,5R)-2-(6-aminopurin-9-yl)-5-(aziridin-1-ylmethyl)oxolane-3,4-diol
CID 87074451
(2R,4R,5R)-2-(6-aminopurin-9-yl)-5-(aziridin-1-ylmethyl)oxolane-3,4-diol
CID 59996248
3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propanehydrazide;sulfuric acid
CID 66855008

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid (CID 153420199) is 1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid is CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCCN1CCC(S(=O)(=O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)C2O)CC1C(=O)O.
What is the InChIKey of 1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid?
The InChIKey is LIEKVCRXNQELKW-JUOXFGDTSA-N. The full InChI is InChI=1S/C27H36N12O9S/c1-27(2)18(34-15-20(37-27)35-26(29)36-22(15)42)23(43)30-4-6-38-5-3-11(7-12(38)25(44)45)49(46,47)8-13-16(40)17(41)24(48-13)39-10-33-14-19(28)31-9-32-21(14)39/h9-13,16-17,24,40-41H,3-8H2,1-2H3,(H,30,43)(H,44,45)(H2,28,31,32)(H4,29,35,36,37,42)/t11?,12?,13-,16?,17+,24-/m1/s1.
What are the key properties of 1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid?
1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid has a molecular weight of 704.73 g/mol, XLogP of -2.88, 9 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 153420199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).