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

C24H30N12O5S — CID 162647050

IUPAC2-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
SMILESNc1nc2ncc(C(=O)NCCN3CCC(SC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)CC3)nc2c(=O)[nH]1
InChIInChI=1S/C24H30N12O5S/c25-18-14-20(30-9-29-18)36(10-31-14)23-17(38)16(37)13(41-23)8-42-11-1-4-35(5-2-11)6-3-27-21(39)12-7-28-19-15(32-12)22(40)34-24(26)33-19/h7,9-11,13,16-17,23,37-38H,1-6,8H2,(H,27,39)(H2,25,29,30)(H3,26,28,33,34,40)/t13-,16-,17-,23-/m1/s1
InChIKeyYFZADTZZJWYJFL-OFWYVSERSA-N
MW598.65 g/mol
LogP-1.74
Rot. Bonds8

About 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

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 (PubChem CID 162647050) has the molecular formula C24H30N12O5S and a molecular weight of 598.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID162647050
Molecular FormulaC24H30N12O5S
Molecular Weight598.65 g/mol
Exact Mass598.22
IUPAC Name2-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
SMILESNc1nc2ncc(C(=O)NCCN3CCC(SC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)CC3)nc2c(=O)[nH]1
InChIInChI=1S/C24H30N12O5S/c25-18-14-20(30-9-29-18)36(10-31-14)23-17(38)16(37)13(41-23)8-42-11-1-4-35(5-2-11)6-3-27-21(39)12-7-28-19-15(32-12)22(40)34-24(26)33-19/h7,9-11,13,16-17,23,37-38H,1-6,8H2,(H,27,39)(H2,25,29,30)(H3,26,28,33,34,40)/t13-,16-,17-,23-/m1/s1
InChIKeyYFZADTZZJWYJFL-OFWYVSERSA-N
XLogP-1.74
TPSA249.20 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.65
LogP ≤ 5-1.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 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 with MolForge

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Related Compounds

[(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
tetrapotassium;2-amino-6-[[2-[4-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidin-1-yl]ethylamino]methyl]-3H-pteridin-4-one;2-amino-6-(bromomethyl)-3H-pteridin-4-one;(2S,4S,5R)-2-[[1-(2-aminoethyl)piperidin-4-yl]sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-[[1-[2-[(2,4-diaminopteridin-6-yl)methylamino]ethyl]piperidin-4-yl]sulfanylmethyl]oxolane-3,4-diol;6-(bromomethyl)pteridine-2,4-diamine;(2,4-diaminopteridin-6-yl)methanol;hydride;methane;molecular bromine;oxido formate;triphenylphosphane
CID 161265441
[(2-amino-4-oxo-3H-pteridin-6-yl)methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 135531352
[(2-amino-4-oxo-3H-pteridin-6-yl)methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 135431076
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
2-amino-1,7-dihydropurin-6-one;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
CID 172838273
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-N-[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonamidic acid
CID 137143900
2-[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
CID 66601547
[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
methyl 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate
CID 131858771
[[(E)-4-(2-amino-4-oxo-3H-pteridin-6-yl)-2-hydroxy-3,4-bis(sulfanyl)but-3-enoxy]-hydroxyphosphoryl] [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 135764854
(2R,5R)-2-(6-aminopurin-9-yl)-5-(aziridin-1-ylmethyl)oxolane-3,4-diol
CID 87074451

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc2ncc(C(=O)NCCN3CCC(SC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)CC3)nc2c(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is YFZADTZZJWYJFL-OFWYVSERSA-N. The full InChI is InChI=1S/C24H30N12O5S/c25-18-14-20(30-9-29-18)36(10-31-14)23-17(38)16(37)13(41-23)8-42-11-1-4-35(5-2-11)6-3-27-21(39)12-7-28-19-15(32-12)22(40)34-24(26)33-19/h7,9-11,13,16-17,23,37-38H,1-6,8H2,(H,27,39)(H2,25,29,30)(H3,26,28,33,34,40)/t13-,16-,17-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 598.65 g/mol, XLogP of -1.74, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162647050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).