[3-[2-[[(3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] acetate

C27H37N6O10PS — CID 136501321

IUPAC[3-[2-[[(3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] acetate
SMILESCC(=O)OCC(C)(C)C(=O)SCCOP(=O)(NCc1ccccc1)OCC1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O
InChIInChI=1S/C27H37N6O10PS/c1-16(34)40-14-26(2,3)24(37)45-11-10-41-44(39,30-12-17-8-6-5-7-9-17)42-13-18-20(35)27(4,38)23(43-18)33-15-29-19-21(33)31-25(28)32-22(19)36/h5-9,15,18,20,23,35,38H,10-14H2,1-4H3,(H,30,39)(H3,28,31,32,36)/t18?,20-,23-,27-,44?/m1/s1
InChIKeyDNHYDXXRTPXLSB-KQRCGEOJSA-N
MW668.67 g/mol
LogP1.49
Rot. Bonds14

About [3-[2-[[(3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] acetate

[3-[2-[[(3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] acetate (PubChem CID 136501321) has the molecular formula C27H37N6O10PS and a molecular weight of 668.67 g/mol. Its IUPAC name is [3-[2-[[(3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] acetate.

Molecular Properties

Compound Name[3-[2-[[(3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] acetate
PubChem CID136501321
Molecular FormulaC27H37N6O10PS
Molecular Weight668.67 g/mol
Exact Mass668.20
IUPAC Name[3-[2-[[(3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] acetate
SMILESCC(=O)OCC(C)(C)C(=O)SCCOP(=O)(NCc1ccccc1)OCC1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O
InChIInChI=1S/C27H37N6O10PS/c1-16(34)40-14-26(2,3)24(37)45-11-10-41-44(39,30-12-17-8-6-5-7-9-17)42-13-18-20(35)27(4,38)23(43-18)33-15-29-19-21(33)31-25(28)32-22(19)36/h5-9,15,18,20,23,35,38H,10-14H2,1-4H3,(H,30,39)(H3,28,31,32,36)/t18?,20-,23-,27-,44?/m1/s1
InChIKeyDNHYDXXRTPXLSB-KQRCGEOJSA-N
XLogP1.49
TPSA230.21 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.67
LogP ≤ 51.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [3-[2-[[(3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] acetate with MolForge

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Related Compounds

[3-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate
CID 137042886
S-[2-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate
CID 140531840
S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 136980548
S-[2-[[5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 59844490
[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 136504910
tert-butyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]acetate
CID 135867597
S-[2-[[(2R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 173466591
[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid
CID 136592208
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid;sulfane
CID 158477579
S-[2-[[(3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 88884526
S-[2-[amino-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-methyl-2-prop-1-en-2-yloxypropanethioate
CID 136628011
S-[2-[(benzylamino)-[[(2R,4S)-3,4-dihydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate
CID 173466587

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[(3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] acetate?
The IUPAC name of [3-[2-[[(3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] acetate (CID 136501321) is [3-[2-[[(3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] acetate.
What is the SMILES notation for [3-[2-[[(3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] acetate?
The canonical SMILES for [3-[2-[[(3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] acetate is CC(=O)OCC(C)(C)C(=O)SCCOP(=O)(NCc1ccccc1)OCC1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O.
What is the InChIKey of [3-[2-[[(3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] acetate?
The InChIKey is DNHYDXXRTPXLSB-KQRCGEOJSA-N. The full InChI is InChI=1S/C27H37N6O10PS/c1-16(34)40-14-26(2,3)24(37)45-11-10-41-44(39,30-12-17-8-6-5-7-9-17)42-13-18-20(35)27(4,38)23(43-18)33-15-29-19-21(33)31-25(28)32-22(19)36/h5-9,15,18,20,23,35,38H,10-14H2,1-4H3,(H,30,39)(H3,28,31,32,36)/t18?,20-,23-,27-,44?/m1/s1.
What are the key properties of [3-[2-[[(3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] acetate?
[3-[2-[[(3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] acetate has a molecular weight of 668.67 g/mol, XLogP of 1.49, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[(3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] acetate is sourced from PubChem (CID 136501321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).