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

C27H36N12O7S — CID 153420185

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]methylsulfanyl]piperidine-2-carboxylic acid
SMILESCC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCCN1CCC(SC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)C2O)CC1C(=O)O
InChIInChI=1S/C27H36N12O7S/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)47-8-13-16(40)17(41)24(46-13)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
InChIKeyDFLAELLQWVMGCU-JUOXFGDTSA-N
MW672.73 g/mol
LogP-1.56
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]methylsulfanyl]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]methylsulfanyl]piperidine-2-carboxylic acid (PubChem CID 153420185) has the molecular formula C27H36N12O7S and a molecular weight of 672.73 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]methylsulfanyl]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]methylsulfanyl]piperidine-2-carboxylic acid
PubChem CID153420185
Molecular FormulaC27H36N12O7S
Molecular Weight672.73 g/mol
Exact Mass672.26
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]methylsulfanyl]piperidine-2-carboxylic acid
SMILESCC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCCN1CCC(SC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)C2O)CC1C(=O)O
InChIInChI=1S/C27H36N12O7S/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)47-8-13-16(40)17(41)24(46-13)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
InChIKeyDFLAELLQWVMGCU-JUOXFGDTSA-N
XLogP-1.56
TPSA285.11 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.73
LogP ≤ 5-1.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

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]methylsulfanyl]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]methylsulfonyl]piperidine-2-carboxylic acid
CID 153420199
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-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-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
(2R,4R)-4-[[(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]piperidine-2-carboxylic acid
CID 139368639
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-(2-methoxyethylamino)ethyl-methylamino]methyl]oxolane-3,4-diol
CID 130214929
2-[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
CID 66601547
[[(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
(2S)-2-amino-3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propanoic acid
CID 90672628
(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 158692683
methyl 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate
CID 131858771

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]methylsulfanyl]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]methylsulfanyl]piperidine-2-carboxylic acid (CID 153420185) 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]methylsulfanyl]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]methylsulfanyl]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]methylsulfanyl]piperidine-2-carboxylic acid is CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCCN1CCC(SC[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]methylsulfanyl]piperidine-2-carboxylic acid?
The InChIKey is DFLAELLQWVMGCU-JUOXFGDTSA-N. The full InChI is InChI=1S/C27H36N12O7S/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)47-8-13-16(40)17(41)24(46-13)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]methylsulfanyl]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]methylsulfanyl]piperidine-2-carboxylic acid has a molecular weight of 672.73 g/mol, XLogP of -1.56, 9 rotatable bonds, 8 hydrogen bond donors, and 17 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]methylsulfanyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 153420185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).