cyclohexyl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxypentoxy]-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyphosphoryl]amino]propanoate

C26H40ClN4O9P — CID 163633578

IUPACcyclohexyl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxypentoxy]-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyphosphoryl]amino]propanoate
SMILESCO[C@H](COP(=O)(N[C@@H](C)C(=O)OC1CCCCC1)OC1(C)C=CC(Cl)=CC1)[C@@H](O)[C@@](C)(O)n1ccc(N)nc1=O
InChIInChI=1S/C26H40ClN4O9P/c1-17(23(33)39-19-8-6-5-7-9-19)30-41(36,40-25(2)13-10-18(27)11-14-25)38-16-20(37-4)22(32)26(3,35)31-15-12-21(28)29-24(31)34/h10-13,15,17,19-20,22,32,35H,5-9,14,16H2,1-4H3,(H,30,36)(H2,28,29,34)/t17-,20+,22+,25?,26+,41?/m0/s1
InChIKeyHYDZAMFQUWKLPR-HRHCCSMDSA-N
MW619.05 g/mol
LogP2.70
Rot. Bonds13

About cyclohexyl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxypentoxy]-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyphosphoryl]amino]propanoate

cyclohexyl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxypentoxy]-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyphosphoryl]amino]propanoate (PubChem CID 163633578) has the molecular formula C26H40ClN4O9P and a molecular weight of 619.05 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxypentoxy]-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namecyclohexyl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxypentoxy]-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyphosphoryl]amino]propanoate
PubChem CID163633578
Molecular FormulaC26H40ClN4O9P
Molecular Weight619.05 g/mol
Exact Mass618.22
IUPAC Namecyclohexyl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxypentoxy]-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyphosphoryl]amino]propanoate
SMILESCO[C@H](COP(=O)(N[C@@H](C)C(=O)OC1CCCCC1)OC1(C)C=CC(Cl)=CC1)[C@@H](O)[C@@](C)(O)n1ccc(N)nc1=O
InChIInChI=1S/C26H40ClN4O9P/c1-17(23(33)39-19-8-6-5-7-9-19)30-41(36,40-25(2)13-10-18(27)11-14-25)38-16-20(37-4)22(32)26(3,35)31-15-12-21(28)29-24(31)34/h10-13,15,17,19-20,22,32,35H,5-9,14,16H2,1-4H3,(H,30,36)(H2,28,29,34)/t17-,20+,22+,25?,26+,41?/m0/s1
InChIKeyHYDZAMFQUWKLPR-HRHCCSMDSA-N
XLogP2.70
TPSA184.46 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.05
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze cyclohexyl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxypentoxy]-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

cyclohexyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-cyclohexyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate
CID 123882247
propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-phenoxyphosphoryl]amino]propanoate
CID 126512705
propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxy-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate
CID 143527398
4-amino-1-[(2R,3R)-2,3-dihydroxy-4-methoxybutan-2-yl]pyrimidin-2-one
CID 71170305
cyclobutyl (2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90300267
propan-2-yl 2-[[[(3S)-3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-phenoxyphosphoryl]amino]propanoate
CID 167036374
cyclohexyl (2S)-2-[[chloro(methyl)phosphoryl]amino]propanoate
CID 90251497
cyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluoro-4-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate
CID 144766856
propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-methoxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
CID 123710978
4-amino-1-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanide;cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-[(2R,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;methane
CID 159469095
cyclohexyl 2-[[[(1-cyclohexyloxy-1-oxopropan-2-yl)amino]-methylphosphoryl]amino]propanoate
CID 123600330
2-ethylbutyl (2S)-2-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
CID 70799129

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxypentoxy]-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyphosphoryl]amino]propanoate?
The IUPAC name of cyclohexyl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxypentoxy]-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyphosphoryl]amino]propanoate (CID 163633578) is cyclohexyl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxypentoxy]-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyphosphoryl]amino]propanoate.
What is the SMILES notation for cyclohexyl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxypentoxy]-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyphosphoryl]amino]propanoate?
The canonical SMILES for cyclohexyl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxypentoxy]-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyphosphoryl]amino]propanoate is CO[C@H](COP(=O)(N[C@@H](C)C(=O)OC1CCCCC1)OC1(C)C=CC(Cl)=CC1)[C@@H](O)[C@@](C)(O)n1ccc(N)nc1=O.
What is the InChIKey of cyclohexyl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxypentoxy]-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyphosphoryl]amino]propanoate?
The InChIKey is HYDZAMFQUWKLPR-HRHCCSMDSA-N. The full InChI is InChI=1S/C26H40ClN4O9P/c1-17(23(33)39-19-8-6-5-7-9-19)30-41(36,40-25(2)13-10-18(27)11-14-25)38-16-20(37-4)22(32)26(3,35)31-15-12-21(28)29-24(31)34/h10-13,15,17,19-20,22,32,35H,5-9,14,16H2,1-4H3,(H,30,36)(H2,28,29,34)/t17-,20+,22+,25?,26+,41?/m0/s1.
What are the key properties of cyclohexyl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxypentoxy]-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyphosphoryl]amino]propanoate?
cyclohexyl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxypentoxy]-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyphosphoryl]amino]propanoate has a molecular weight of 619.05 g/mol, XLogP of 2.70, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxypentoxy]-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyphosphoryl]amino]propanoate is sourced from PubChem (CID 163633578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).