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

C31H35N6O9P — CID 66828333

IUPACcyclohexyl 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
SMILESCC(NP(=O)(Oc1cccc2ccccc12)OC(C)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C2OC(=O)OC21)C(=O)OC1CCCCC1
InChIInChI=1S/C31H35N6O9P/c1-17(30(38)41-20-11-4-3-5-12-20)36-47(40,46-22-14-8-10-19-9-6-7-13-21(19)22)45-18(2)24-25-26(44-31(39)43-25)29(42-24)37-16-35-23-27(32)33-15-34-28(23)37/h6-10,13-18,20,24-26,29H,3-5,11-12H2,1-2H3,(H,36,40)(H2,32,33,34)/t17?,18?,24-,25?,26?,29-,47?/m1/s1
InChIKeySNKZXXLYECQZCD-HHHIQTIVSA-N
MW666.63 g/mol
LogP4.81
Rot. Bonds10

About 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

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 (PubChem CID 66828333) has the molecular formula C31H35N6O9P and a molecular weight of 666.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecyclohexyl 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
PubChem CID66828333
Molecular FormulaC31H35N6O9P
Molecular Weight666.63 g/mol
Exact Mass666.22
IUPAC Namecyclohexyl 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
SMILESCC(NP(=O)(Oc1cccc2ccccc12)OC(C)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C2OC(=O)OC21)C(=O)OC1CCCCC1
InChIInChI=1S/C31H35N6O9P/c1-17(30(38)41-20-11-4-3-5-12-20)36-47(40,46-22-14-8-10-19-9-6-7-13-21(19)22)45-18(2)24-25-26(44-31(39)43-25)29(42-24)37-16-35-23-27(32)33-15-34-28(23)37/h6-10,13-18,20,24-26,29H,3-5,11-12H2,1-2H3,(H,36,40)(H2,32,33,34)/t17?,18?,24-,25?,26?,29-,47?/m1/s1
InChIKeySNKZXXLYECQZCD-HHHIQTIVSA-N
XLogP4.81
TPSA188.24 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.63
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-(2-methylphenoxy)phosphoryl]amino]propanoate
CID 56932866
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
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
propan-2-yl 2-[[1-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 137133813
2,2-dimethylpropyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 66804457
2,2-dimethylpropyl 2-[[1-[4-(6-aminopurin-9-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethoxy-phenoxyphosphoryl]methylamino]propanoate
CID 123305515
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)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butanoate
CID 66804620
cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 71565746
tert-butyl (2S)-2-[[[(3R,6R)-6-(6-aminopurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 147862472
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
CID 118299646

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(NP(=O)(Oc1cccc2ccccc12)OC(C)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C2OC(=O)OC21)C(=O)OC1CCCCC1.
What is the InChIKey of 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?
The InChIKey is SNKZXXLYECQZCD-HHHIQTIVSA-N. The full InChI is InChI=1S/C31H35N6O9P/c1-17(30(38)41-20-11-4-3-5-12-20)36-47(40,46-22-14-8-10-19-9-6-7-13-21(19)22)45-18(2)24-25-26(44-31(39)43-25)29(42-24)37-16-35-23-27(32)33-15-34-28(23)37/h6-10,13-18,20,24-26,29H,3-5,11-12H2,1-2H3,(H,36,40)(H2,32,33,34)/t17?,18?,24-,25?,26?,29-,47?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 666.63 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66828333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).