propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate

C27H34N5O8PS — CID 166625319

IUPACpropan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate
SMILESC#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(N[C@@H](CCSC)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc2c(N)ncnc21
InChIInChI=1S/C27H34N5O8PS/c1-5-27(35)22(33)21(39-26(27)32-13-11-19-23(28)29-16-30-24(19)32)15-37-41(36,40-18-9-7-6-8-10-18)31-20(12-14-42-4)25(34)38-17(2)3/h1,6-11,13,16-17,20-22,26,33,35H,12,14-15H2,2-4H3,(H,31,36)(H2,28,29,30)/t20-,21+,22+,26+,27+,41?/m0/s1
InChIKeyJMYMNRUBYDRSTQ-OBDLRXRRSA-N
MW619.64 g/mol
LogP2.50
Rot. Bonds13

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate (PubChem CID 166625319) has the molecular formula C27H34N5O8PS and a molecular weight of 619.64 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate
PubChem CID166625319
Molecular FormulaC27H34N5O8PS
Molecular Weight619.64 g/mol
Exact Mass619.19
IUPAC Namepropan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate
SMILESC#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(N[C@@H](CCSC)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc2c(N)ncnc21
InChIInChI=1S/C27H34N5O8PS/c1-5-27(35)22(33)21(39-26(27)32-13-11-19-23(28)29-16-30-24(19)32)15-37-41(36,40-18-9-7-6-8-10-18)31-20(12-14-42-4)25(34)38-17(2)3/h1,6-11,13,16-17,20-22,26,33,35H,12,14-15H2,2-4H3,(H,31,36)(H2,28,29,30)/t20-,21+,22+,26+,27+,41?/m0/s1
InChIKeyJMYMNRUBYDRSTQ-OBDLRXRRSA-N
XLogP2.50
TPSA180.28 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.64
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate (CID 166625319) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate is C#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(N[C@@H](CCSC)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc2c(N)ncnc21.
What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate?
The InChIKey is JMYMNRUBYDRSTQ-OBDLRXRRSA-N. The full InChI is InChI=1S/C27H34N5O8PS/c1-5-27(35)22(33)21(39-26(27)32-13-11-19-23(28)29-16-30-24(19)32)15-37-41(36,40-18-9-7-6-8-10-18)31-20(12-14-42-4)25(34)38-17(2)3/h1,6-11,13,16-17,20-22,26,33,35H,12,14-15H2,2-4H3,(H,31,36)(H2,28,29,30)/t20-,21+,22+,26+,27+,41?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate?
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate has a molecular weight of 619.64 g/mol, XLogP of 2.50, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 166625319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).