methyl (2S)-2-[[(3R,5R,7R,8S,9S)-9-[(2-amino-6-ethoxypurin-9-yl)methyl]-8-fluoro-8-methyl-5-oxo-4,6,10-trioxa-5λ5-phosphatricyclo[5.3.0.01,3]decan-5-yl]amino]propanoate

C19H26FN6O7P — CID 149335832

IUPACmethyl (2S)-2-[[(3R,5R,7R,8S,9S)-9-[(2-amino-6-ethoxypurin-9-yl)methyl]-8-fluoro-8-methyl-5-oxo-4,6,10-trioxa-5λ5-phosphatricyclo[5.3.0.01,3]decan-5-yl]amino]propanoate
SMILESCCOc1nc(N)nc2c1ncn2C[C@@H]1OC23C[C@H]2O[P@](=O)(N[C@@H](C)C(=O)OC)O[C@H]3[C@@]1(C)F
InChIInChI=1S/C19H26FN6O7P/c1-5-30-14-12-13(23-17(21)24-14)26(8-22-12)7-11-18(3,20)16-19(31-11)6-10(19)32-34(28,33-16)25-9(2)15(27)29-4/h8-11,16H,5-7H2,1-4H3,(H,25,28)(H2,21,23,24)/t9-,10+,11-,16-,18-,19?,34+/m0/s1
InChIKeyYDFHROJRRGSKRZ-HELLGHPASA-N
MW500.42 g/mol
LogP1.12
Rot. Bonds7

About methyl (2S)-2-[[(3R,5R,7R,8S,9S)-9-[(2-amino-6-ethoxypurin-9-yl)methyl]-8-fluoro-8-methyl-5-oxo-4,6,10-trioxa-5λ5-phosphatricyclo[5.3.0.01,3]decan-5-yl]amino]propanoate

methyl (2S)-2-[[(3R,5R,7R,8S,9S)-9-[(2-amino-6-ethoxypurin-9-yl)methyl]-8-fluoro-8-methyl-5-oxo-4,6,10-trioxa-5λ5-phosphatricyclo[5.3.0.01,3]decan-5-yl]amino]propanoate (PubChem CID 149335832) has the molecular formula C19H26FN6O7P and a molecular weight of 500.42 g/mol. Its IUPAC name is methyl (2S)-2-[[(3R,5R,7R,8S,9S)-9-[(2-amino-6-ethoxypurin-9-yl)methyl]-8-fluoro-8-methyl-5-oxo-4,6,10-trioxa-5λ5-phosphatricyclo[5.3.0.01,3]decan-5-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(3R,5R,7R,8S,9S)-9-[(2-amino-6-ethoxypurin-9-yl)methyl]-8-fluoro-8-methyl-5-oxo-4,6,10-trioxa-5λ5-phosphatricyclo[5.3.0.01,3]decan-5-yl]amino]propanoate
PubChem CID149335832
Molecular FormulaC19H26FN6O7P
Molecular Weight500.42 g/mol
Exact Mass500.16
IUPAC Namemethyl (2S)-2-[[(3R,5R,7R,8S,9S)-9-[(2-amino-6-ethoxypurin-9-yl)methyl]-8-fluoro-8-methyl-5-oxo-4,6,10-trioxa-5λ5-phosphatricyclo[5.3.0.01,3]decan-5-yl]amino]propanoate
SMILESCCOc1nc(N)nc2c1ncn2C[C@@H]1OC23C[C@H]2O[P@](=O)(N[C@@H](C)C(=O)OC)O[C@H]3[C@@]1(C)F
InChIInChI=1S/C19H26FN6O7P/c1-5-30-14-12-13(23-17(21)24-14)26(8-22-12)7-11-18(3,20)16-19(31-11)6-10(19)32-34(28,33-16)25-9(2)15(27)29-4/h8-11,16H,5-7H2,1-4H3,(H,25,28)(H2,21,23,24)/t9-,10+,11-,16-,18-,19?,34+/m0/s1
InChIKeyYDFHROJRRGSKRZ-HELLGHPASA-N
XLogP1.12
TPSA161.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.42
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(3R,5R,7R,8S,9S)-9-[(2-amino-6-ethoxypurin-9-yl)methyl]-8-fluoro-8-methyl-5-oxo-4,6,10-trioxa-5λ5-phosphatricyclo[5.3.0.01,3]decan-5-yl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
CID 90284789
2-methylpropyl (2R)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
CID 72548500
[(5R)-5-(2-amino-6-ethoxypurin-9-yl)-5-methyloxolan-2-yl]methyl 2-methylpropanoate
CID 164882383
2-[[(2S,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3-methylbutanoic acid
CID 90285110
9-[(2R,4aS,6S,7R,7aS)-4a,7-difluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine
CID 156681211
9-[(2R,4aS,7R,7aS)-4a,7-difluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine
CID 118019501
[(2S)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]butyl] 2-methylpropanoate
CID 118311530
9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine
CID 90300005
9-[(2S,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine
CID 45102284
ethyl N-[(2S)-1-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propan-2-yl]carbamate
CID 118983162
ethyl 3-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;ethyl 3-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2S)-2-[[(2S,4aR,6R,7R,7aR)-6-(2-aminopurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2S)-2-[[(2R,4aR,6R,7R,7aR)-6-(2-aminopurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2S)-2-[[(4aR,6R,7R,7aR)-6-(2-aminopurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
CID 160724340
[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
CID 90382802

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3R,5R,7R,8S,9S)-9-[(2-amino-6-ethoxypurin-9-yl)methyl]-8-fluoro-8-methyl-5-oxo-4,6,10-trioxa-5λ5-phosphatricyclo[5.3.0.01,3]decan-5-yl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(3R,5R,7R,8S,9S)-9-[(2-amino-6-ethoxypurin-9-yl)methyl]-8-fluoro-8-methyl-5-oxo-4,6,10-trioxa-5λ5-phosphatricyclo[5.3.0.01,3]decan-5-yl]amino]propanoate (CID 149335832) is methyl (2S)-2-[[(3R,5R,7R,8S,9S)-9-[(2-amino-6-ethoxypurin-9-yl)methyl]-8-fluoro-8-methyl-5-oxo-4,6,10-trioxa-5λ5-phosphatricyclo[5.3.0.01,3]decan-5-yl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(3R,5R,7R,8S,9S)-9-[(2-amino-6-ethoxypurin-9-yl)methyl]-8-fluoro-8-methyl-5-oxo-4,6,10-trioxa-5λ5-phosphatricyclo[5.3.0.01,3]decan-5-yl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(3R,5R,7R,8S,9S)-9-[(2-amino-6-ethoxypurin-9-yl)methyl]-8-fluoro-8-methyl-5-oxo-4,6,10-trioxa-5λ5-phosphatricyclo[5.3.0.01,3]decan-5-yl]amino]propanoate is CCOc1nc(N)nc2c1ncn2C[C@@H]1OC23C[C@H]2O[P@](=O)(N[C@@H](C)C(=O)OC)O[C@H]3[C@@]1(C)F.
What is the InChIKey of methyl (2S)-2-[[(3R,5R,7R,8S,9S)-9-[(2-amino-6-ethoxypurin-9-yl)methyl]-8-fluoro-8-methyl-5-oxo-4,6,10-trioxa-5λ5-phosphatricyclo[5.3.0.01,3]decan-5-yl]amino]propanoate?
The InChIKey is YDFHROJRRGSKRZ-HELLGHPASA-N. The full InChI is InChI=1S/C19H26FN6O7P/c1-5-30-14-12-13(23-17(21)24-14)26(8-22-12)7-11-18(3,20)16-19(31-11)6-10(19)32-34(28,33-16)25-9(2)15(27)29-4/h8-11,16H,5-7H2,1-4H3,(H,25,28)(H2,21,23,24)/t9-,10+,11-,16-,18-,19?,34+/m0/s1.
What are the key properties of methyl (2S)-2-[[(3R,5R,7R,8S,9S)-9-[(2-amino-6-ethoxypurin-9-yl)methyl]-8-fluoro-8-methyl-5-oxo-4,6,10-trioxa-5λ5-phosphatricyclo[5.3.0.01,3]decan-5-yl]amino]propanoate?
methyl (2S)-2-[[(3R,5R,7R,8S,9S)-9-[(2-amino-6-ethoxypurin-9-yl)methyl]-8-fluoro-8-methyl-5-oxo-4,6,10-trioxa-5λ5-phosphatricyclo[5.3.0.01,3]decan-5-yl]amino]propanoate has a molecular weight of 500.42 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(3R,5R,7R,8S,9S)-9-[(2-amino-6-ethoxypurin-9-yl)methyl]-8-fluoro-8-methyl-5-oxo-4,6,10-trioxa-5λ5-phosphatricyclo[5.3.0.01,3]decan-5-yl]amino]propanoate is sourced from PubChem (CID 149335832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).