cyclohexyl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate

C32H43N6O10P — CID 66804430

IUPACcyclohexyl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate
SMILESCCC(=O)O[C@H]1[C@@H](OC(=O)CC)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1[C@H](C)OP(=O)(N[C@@H](C)C(=O)OC1CCCCC1)Oc1ccccc1
InChIInChI=1S/C32H43N6O10P/c1-5-23(39)44-27-26(46-31(28(27)45-24(40)6-2)38-18-36-25-29(33)34-17-35-30(25)38)20(4)47-49(42,48-22-15-11-8-12-16-22)37-19(3)32(41)43-21-13-9-7-10-14-21/h8,11-12,15-21,26-28,31H,5-7,9-10,13-14H2,1-4H3,(H,37,42)(H2,33,34,35)/t19-,20-,26+,27+,28+,31+,49?/m0/s1
InChIKeySWNSTSUHBMXGOF-PVQSFXRJSA-N
MW702.70 g/mol
LogP4.40
Rot. Bonds14

About cyclohexyl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate

cyclohexyl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 66804430) has the molecular formula C32H43N6O10P and a molecular weight of 702.70 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namecyclohexyl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate
PubChem CID66804430
Molecular FormulaC32H43N6O10P
Molecular Weight702.70 g/mol
Exact Mass702.28
IUPAC Namecyclohexyl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate
SMILESCCC(=O)O[C@H]1[C@@H](OC(=O)CC)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1[C@H](C)OP(=O)(N[C@@H](C)C(=O)OC1CCCCC1)Oc1ccccc1
InChIInChI=1S/C32H43N6O10P/c1-5-23(39)44-27-26(46-31(28(27)45-24(40)6-2)38-18-36-25-29(33)34-17-35-30(25)38)20(4)47-49(42,48-22-15-11-8-12-16-22)37-19(3)32(41)43-21-13-9-7-10-14-21/h8,11-12,15-21,26-28,31H,5-7,9-10,13-14H2,1-4H3,(H,37,42)(H2,33,34,35)/t19-,20-,26+,27+,28+,31+,49?/m0/s1
InChIKeySWNSTSUHBMXGOF-PVQSFXRJSA-N
XLogP4.40
TPSA205.31 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.70
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze cyclohexyl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

propan-2-yl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate
CID 66804494
cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-(2-methylphenoxy)phosphoryl]amino]propanoate
CID 56932866
cyclohexyl 2-[[1-[(4R,6S)-4-(6-aminopurin-9-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 66828333
cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-quinolin-5-yloxyphosphoryl]amino]propanoate
CID 56932919
cyclohexyl 2-[[1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butanoate
CID 66804620
benzyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 66804405
benzyl (2S)-2-[[[(4R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 165172903
benzyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 121373788
benzyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 152891115
methyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 155679792
(E)-but-2-enedioic acid;cyclobutyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate
CID 138556257
2-ethylbutyl (2S)-2-[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 176945058

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of cyclohexyl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate (CID 66804430) is cyclohexyl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for cyclohexyl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for cyclohexyl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate is CCC(=O)O[C@H]1[C@@H](OC(=O)CC)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1[C@H](C)OP(=O)(N[C@@H](C)C(=O)OC1CCCCC1)Oc1ccccc1.
What is the InChIKey of cyclohexyl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate?
The InChIKey is SWNSTSUHBMXGOF-PVQSFXRJSA-N. The full InChI is InChI=1S/C32H43N6O10P/c1-5-23(39)44-27-26(46-31(28(27)45-24(40)6-2)38-18-36-25-29(33)34-17-35-30(25)38)20(4)47-49(42,48-22-15-11-8-12-16-22)37-19(3)32(41)43-21-13-9-7-10-14-21/h8,11-12,15-21,26-28,31H,5-7,9-10,13-14H2,1-4H3,(H,37,42)(H2,33,34,35)/t19-,20-,26+,27+,28+,31+,49?/m0/s1.
What are the key properties of cyclohexyl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate?
cyclohexyl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 702.70 g/mol, XLogP of 4.40, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 66804430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).