(3S)-4-[[(2R,4S,5R)-4-chloro-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one

C26H32ClFN5O7P — CID 158424113

IUPAC(3S)-4-[[(2R,4S,5R)-4-chloro-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one
SMILESCC(=O)CCc1ccccc1OP(=O)(C[C@@H](C)C(C)=O)OC[C@H]1O[C@@H](n2ccc3c(N)nc(N)nc32)[C@@](F)(Cl)C1O
InChIInChI=1S/C26H32ClFN5O7P/c1-14(16(3)35)13-41(37,40-19-7-5-4-6-17(19)9-8-15(2)34)38-12-20-21(36)26(27,28)24(39-20)33-11-10-18-22(29)31-25(30)32-23(18)33/h4-7,10-11,14,20-21,24,36H,8-9,12-13H2,1-3H3,(H4,29,30,31,32)/t14-,20-,21?,24-,26-,41?/m1/s1
InChIKeyFPBWMLWSSVNCLQ-SOCKWQSASA-N
MW612.00 g/mol
LogP3.79
Rot. Bonds12

About (3S)-4-[[(2R,4S,5R)-4-chloro-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one

(3S)-4-[[(2R,4S,5R)-4-chloro-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one (PubChem CID 158424113) has the molecular formula C26H32ClFN5O7P and a molecular weight of 612.00 g/mol. Its IUPAC name is (3S)-4-[[(2R,4S,5R)-4-chloro-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-[[(2R,4S,5R)-4-chloro-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one
PubChem CID158424113
Molecular FormulaC26H32ClFN5O7P
Molecular Weight612.00 g/mol
Exact Mass611.17
IUPAC Name(3S)-4-[[(2R,4S,5R)-4-chloro-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one
SMILESCC(=O)CCc1ccccc1OP(=O)(C[C@@H](C)C(C)=O)OC[C@H]1O[C@@H](n2ccc3c(N)nc(N)nc32)[C@@](F)(Cl)C1O
InChIInChI=1S/C26H32ClFN5O7P/c1-14(16(3)35)13-41(37,40-19-7-5-4-6-17(19)9-8-15(2)34)38-12-20-21(36)26(27,28)24(39-20)33-11-10-18-22(29)31-25(30)32-23(18)33/h4-7,10-11,14,20-21,24,36H,8-9,12-13H2,1-3H3,(H4,29,30,31,32)/t14-,20-,21?,24-,26-,41?/m1/s1
InChIKeyFPBWMLWSSVNCLQ-SOCKWQSASA-N
XLogP3.79
TPSA181.88 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.00
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3S)-4-[[(2R,4S,5R)-4-chloro-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one with MolForge

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Related Compounds

4-amino-1-[(2R,4S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-[2-(3-oxobutyl)phenoxy]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 159969217
(3S)-3-[[[(3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]amino]butan-2-one
CID 90307059
(2R,4S,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,3-dichloro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-[2-(3-oxobutyl)phenoxy]phosphoryl]oxymethyl]oxolane-2-carbonitrile
CID 160614170
4-amino-1-[(2R,3S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 159268191
(3S)-4-[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one
CID 158015604
2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;(3S)-4-[[(2R,3S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one;(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(3S)-4-[[(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one
CID 159290008
methyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]oxyphenyl]propanoate
CID 71478569
ethyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]oxyphenyl]propanoate
CID 71478763
1-[(2R,3S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 159268190
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-methoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate
CID 134221366
propan-2-yl (2S)-2-[[[(3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]amino]propanoate
CID 90301275
(2R,4S,5R)-5-[[[[(2S)-butan-2-yl]amino]-(2-butylphenoxy)phosphoryl]oxymethyl]-2-(2,6-diaminopurin-9-yl)-3-methyloxolane-3,4-diol
CID 90307052

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2R,4S,5R)-4-chloro-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one?
The IUPAC name of (3S)-4-[[(2R,4S,5R)-4-chloro-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one (CID 158424113) is (3S)-4-[[(2R,4S,5R)-4-chloro-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one.
What is the SMILES notation for (3S)-4-[[(2R,4S,5R)-4-chloro-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one?
The canonical SMILES for (3S)-4-[[(2R,4S,5R)-4-chloro-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one is CC(=O)CCc1ccccc1OP(=O)(C[C@@H](C)C(C)=O)OC[C@H]1O[C@@H](n2ccc3c(N)nc(N)nc32)[C@@](F)(Cl)C1O.
What is the InChIKey of (3S)-4-[[(2R,4S,5R)-4-chloro-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one?
The InChIKey is FPBWMLWSSVNCLQ-SOCKWQSASA-N. The full InChI is InChI=1S/C26H32ClFN5O7P/c1-14(16(3)35)13-41(37,40-19-7-5-4-6-17(19)9-8-15(2)34)38-12-20-21(36)26(27,28)24(39-20)33-11-10-18-22(29)31-25(30)32-23(18)33/h4-7,10-11,14,20-21,24,36H,8-9,12-13H2,1-3H3,(H4,29,30,31,32)/t14-,20-,21?,24-,26-,41?/m1/s1.
What are the key properties of (3S)-4-[[(2R,4S,5R)-4-chloro-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one?
(3S)-4-[[(2R,4S,5R)-4-chloro-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one has a molecular weight of 612.00 g/mol, XLogP of 3.79, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2R,4S,5R)-4-chloro-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one is sourced from PubChem (CID 158424113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).