cyclohexyl (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]propanoate

C28H34N5O8P — CID 166635671

IUPACcyclohexyl (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]propanoate
SMILESC#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC2CCCCC2)Oc2ccccc2)O[C@H]1n1ccc2c(N)ncnc21
InChIInChI=1S/C28H34N5O8P/c1-3-28(36)23(34)22(40-27(28)33-15-14-21-24(29)30-17-31-25(21)33)16-38-42(37,41-20-12-8-5-9-13-20)32-18(2)26(35)39-19-10-6-4-7-11-19/h1,5,8-9,12-15,17-19,22-23,27,34,36H,4,6-7,10-11,16H2,2H3,(H,32,37)(H2,29,30,31)/t18-,22+,23+,27+,28+,42?/m0/s1
InChIKeyRJOYYAAOIXDEHN-FNGSXWNGSA-N
MW599.58 g/mol
LogP2.69
Rot. Bonds10

About cyclohexyl (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]propanoate

cyclohexyl (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]propanoate (PubChem CID 166635671) has the molecular formula C28H34N5O8P and a molecular weight of 599.58 g/mol. Its IUPAC name is cyclohexyl (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]propanoate.

Molecular Properties

Compound Namecyclohexyl (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]propanoate
PubChem CID166635671
Molecular FormulaC28H34N5O8P
Molecular Weight599.58 g/mol
Exact Mass599.21
IUPAC Namecyclohexyl (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]propanoate
SMILESC#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC2CCCCC2)Oc2ccccc2)O[C@H]1n1ccc2c(N)ncnc21
InChIInChI=1S/C28H34N5O8P/c1-3-28(36)23(34)22(40-27(28)33-15-14-21-24(29)30-17-31-25(21)33)16-38-42(37,41-20-12-8-5-9-13-20)32-18(2)26(35)39-19-10-6-4-7-11-19/h1,5,8-9,12-15,17-19,22-23,27,34,36H,4,6-7,10-11,16H2,2H3,(H,32,37)(H2,29,30,31)/t18-,22+,23+,27+,28+,42?/m0/s1
InChIKeyRJOYYAAOIXDEHN-FNGSXWNGSA-N
XLogP2.69
TPSA180.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.58
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze cyclohexyl (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]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl (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]propanoate?
The IUPAC name of cyclohexyl (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]propanoate (CID 166635671) is cyclohexyl (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]propanoate.
What is the SMILES notation for cyclohexyl (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]propanoate?
The canonical SMILES for cyclohexyl (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]propanoate is C#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC2CCCCC2)Oc2ccccc2)O[C@H]1n1ccc2c(N)ncnc21.
What is the InChIKey of cyclohexyl (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]propanoate?
The InChIKey is RJOYYAAOIXDEHN-FNGSXWNGSA-N. The full InChI is InChI=1S/C28H34N5O8P/c1-3-28(36)23(34)22(40-27(28)33-15-14-21-24(29)30-17-31-25(21)33)16-38-42(37,41-20-12-8-5-9-13-20)32-18(2)26(35)39-19-10-6-4-7-11-19/h1,5,8-9,12-15,17-19,22-23,27,34,36H,4,6-7,10-11,16H2,2H3,(H,32,37)(H2,29,30,31)/t18-,22+,23+,27+,28+,42?/m0/s1.
What are the key properties of cyclohexyl (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]propanoate?
cyclohexyl (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]propanoate has a molecular weight of 599.58 g/mol, XLogP of 2.69, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (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]propanoate is sourced from PubChem (CID 166635671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).