(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]anilino)oxolane-2-carboxylic acid

C23H27N7O7 — CID 22828224

IUPAC(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]anilino)oxolane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=O)N(c1ccccc1)[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1C(=O)O
InChIInChI=1S/C23H27N7O7/c1-23(2,3)37-22(35)25-9-13(31)30(12-7-5-4-6-8-12)15-16(32)20(36-17(15)21(33)34)29-11-28-14-18(24)26-10-27-19(14)29/h4-8,10-11,15-17,20,32H,9H2,1-3H3,(H,25,35)(H,33,34)(H2,24,26,27)/t15-,16+,17-,20+/m0/s1
InChIKeyXXGNZTJARUQHKA-PFRQMTDMSA-N
MW513.51 g/mol
LogP0.68
Rot. Bonds6

About (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]anilino)oxolane-2-carboxylic acid

(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]anilino)oxolane-2-carboxylic acid (PubChem CID 22828224) has the molecular formula C23H27N7O7 and a molecular weight of 513.51 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]anilino)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]anilino)oxolane-2-carboxylic acid
PubChem CID22828224
Molecular FormulaC23H27N7O7
Molecular Weight513.51 g/mol
Exact Mass513.20
IUPAC Name(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]anilino)oxolane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=O)N(c1ccccc1)[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1C(=O)O
InChIInChI=1S/C23H27N7O7/c1-23(2,3)37-22(35)25-9-13(31)30(12-7-5-4-6-8-12)15-16(32)20(36-17(15)21(33)34)29-11-28-14-18(24)26-10-27-19(14)29/h4-8,10-11,15-17,20,32H,9H2,1-3H3,(H,25,35)(H,33,34)(H2,24,26,27)/t15-,16+,17-,20+/m0/s1
InChIKeyXXGNZTJARUQHKA-PFRQMTDMSA-N
XLogP0.68
TPSA195.02 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.51
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]anilino)oxolane-2-carboxylic acid with MolForge

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Related Compounds

(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 7264462
ethyl (2S,3S,4R,5R)-3-[[(2S)-2-amino-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylate
CID 70464838
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-3,4-diol
CID 11081703
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-ethoxy-3,4-dihydroxyoxolane-2-carboxamide
CID 10734748
[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate
CID 155937194
5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 72641180
(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
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine
CID 67863004
3-[(2-amino-3-methoxy-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid
CID 21147275
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dimethylaminooxymethyl)oxolane-3,4-diol
CID 87919361

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]anilino)oxolane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]anilino)oxolane-2-carboxylic acid (CID 22828224) is (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]anilino)oxolane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]anilino)oxolane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]anilino)oxolane-2-carboxylic acid is CC(C)(C)OC(=O)NCC(=O)N(c1ccccc1)[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]anilino)oxolane-2-carboxylic acid?
The InChIKey is XXGNZTJARUQHKA-PFRQMTDMSA-N. The full InChI is InChI=1S/C23H27N7O7/c1-23(2,3)37-22(35)25-9-13(31)30(12-7-5-4-6-8-12)15-16(32)20(36-17(15)21(33)34)29-11-28-14-18(24)26-10-27-19(14)29/h4-8,10-11,15-17,20,32H,9H2,1-3H3,(H,25,35)(H,33,34)(H2,24,26,27)/t15-,16+,17-,20+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]anilino)oxolane-2-carboxylic acid?
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]anilino)oxolane-2-carboxylic acid has a molecular weight of 513.51 g/mol, XLogP of 0.68, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]anilino)oxolane-2-carboxylic acid is sourced from PubChem (CID 22828224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).