2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate

C40H56N7O10P — CID 56925379

IUPAC2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](Cc2ccccc2)C(=O)OCC(C)(C)C)N[C@@H](Cc2ccccc2)C(=O)OCC(C)(C)C)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C40H56N7O10P/c1-38(2,3)22-54-34(49)27(19-25-15-11-9-12-16-25)45-58(52,46-28(20-26-17-13-10-14-18-26)35(50)55-23-39(4,5)6)56-21-29-31(48)40(7,51)36(57-29)47-24-42-30-32(47)43-37(41)44-33(30)53-8/h9-18,24,27-29,31,36,48,51H,19-23H2,1-8H3,(H2,41,43,44)(H2,45,46,52)/t27-,28-,29+,31+,36+,40+/m0/s1
InChIKeyNWWLYTTYEAJTGK-JYDNVMAASA-N
MW825.90 g/mol
LogP4.13
Rot. Bonds17

About 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate

2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate (PubChem CID 56925379) has the molecular formula C40H56N7O10P and a molecular weight of 825.90 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
PubChem CID56925379
Molecular FormulaC40H56N7O10P
Molecular Weight825.90 g/mol
Exact Mass825.38
IUPAC Name2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](Cc2ccccc2)C(=O)OCC(C)(C)C)N[C@@H](Cc2ccccc2)C(=O)OCC(C)(C)C)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C40H56N7O10P/c1-38(2,3)22-54-34(49)27(19-25-15-11-9-12-16-25)45-58(52,46-28(20-26-17-13-10-14-18-26)35(50)55-23-39(4,5)6)56-21-29-31(48)40(7,51)36(57-29)47-24-42-30-32(47)43-37(41)44-33(30)53-8/h9-18,24,27-29,31,36,48,51H,19-23H2,1-8H3,(H2,41,43,44)(H2,45,46,52)/t27-,28-,29+,31+,36+,40+/m0/s1
InChIKeyNWWLYTTYEAJTGK-JYDNVMAASA-N
XLogP4.13
TPSA231.50 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.90
LogP ≤ 54.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

Puromycin
CID 439530
N-(2'-C-Methyl-6-O-methyl-P-1-naphthalenyl-5'-guanylyl)-L-alanine 2,2-dimethylpropyl ester
CID 46700744
CID 90248010
CID 90248010
ZA
CID 5326857
2-amino-N-[(2S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide
CID 16760051
(2S)-isopropyl 2-(((((2R,3R,4R,5R)-5-(2-amino-6-methoxy-9H-purin-9-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)amino)propanoate
CID 46239963
2,2-Dimethylpropyl (2S)-2-{[{[(2R,3R,4R,5R)-5-(2-amino-6-methoxy-9H-purin-9-yl)-3,4-dihydroxy-4-methyltetrahydrofuran-2-yl]methoxy}(naphthalen-1-yloxy)phosphoryl]amino}-4-methylpentanoate
CID 49862759
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 53318813
isopropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxy-purin-9-yl)-4-fluoro-3-hydroxy-4-methyl-tetrahydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate
CID 53322751
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 53325392
cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
CID 56925377
benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
CID 56925378

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?
The IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate (CID 56925379) is 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate.
What is the SMILES notation for 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?
The canonical SMILES for 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](Cc2ccccc2)C(=O)OCC(C)(C)C)N[C@@H](Cc2ccccc2)C(=O)OCC(C)(C)C)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?
The InChIKey is NWWLYTTYEAJTGK-JYDNVMAASA-N. The full InChI is InChI=1S/C40H56N7O10P/c1-38(2,3)22-54-34(49)27(19-25-15-11-9-12-16-25)45-58(52,46-28(20-26-17-13-10-14-18-26)35(50)55-23-39(4,5)6)56-21-29-31(48)40(7,51)36(57-29)47-24-42-30-32(47)43-37(41)44-33(30)53-8/h9-18,24,27-29,31,36,48,51H,19-23H2,1-8H3,(H2,41,43,44)(H2,45,46,52)/t27-,28-,29+,31+,36+,40+/m0/s1.
What are the key properties of 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?
2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate has a molecular weight of 825.90 g/mol, XLogP of 4.13, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-(2,2-dimethylpropoxy)-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 56925379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).