hexyl (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

C28H36N5O8P — CID 166629777

IUPAChexyl (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)OCCCCCC)Oc2ccccc2)O[C@H]1n1ccc2c(N)ncnc21
InChIInChI=1S/C28H36N5O8P/c1-4-6-7-11-16-38-26(35)19(3)32-42(37,41-20-12-9-8-10-13-20)39-17-22-23(34)28(36,5-2)27(40-22)33-15-14-21-24(29)30-18-31-25(21)33/h2,8-10,12-15,18-19,22-23,27,34,36H,4,6-7,11,16-17H2,1,3H3,(H,32,37)(H2,29,30,31)/t19-,22+,23+,27+,28+,42?/m0/s1
InChIKeyYMBKPMBWMPCJGG-QPTDZEGRSA-N
MW601.60 g/mol
LogP2.94
Rot. Bonds14

About hexyl (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

hexyl (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 166629777) has the molecular formula C28H36N5O8P and a molecular weight of 601.60 g/mol. Its IUPAC name is hexyl (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 Namehexyl (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 CID166629777
Molecular FormulaC28H36N5O8P
Molecular Weight601.60 g/mol
Exact Mass601.23
IUPAC Namehexyl (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)OCCCCCC)Oc2ccccc2)O[C@H]1n1ccc2c(N)ncnc21
InChIInChI=1S/C28H36N5O8P/c1-4-6-7-11-16-38-26(35)19(3)32-42(37,41-20-12-9-8-10-13-20)39-17-22-23(34)28(36,5-2)27(40-22)33-15-14-21-24(29)30-18-31-25(21)33/h2,8-10,12-15,18-19,22-23,27,34,36H,4,6-7,11,16-17H2,1,3H3,(H,32,37)(H2,29,30,31)/t19-,22+,23+,27+,28+,42?/m0/s1
InChIKeyYMBKPMBWMPCJGG-QPTDZEGRSA-N
XLogP2.94
TPSA180.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.60
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze hexyl (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 hexyl (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 hexyl (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 166629777) is hexyl (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 hexyl (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 hexyl (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)OCCCCCC)Oc2ccccc2)O[C@H]1n1ccc2c(N)ncnc21.
What is the InChIKey of hexyl (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 YMBKPMBWMPCJGG-QPTDZEGRSA-N. The full InChI is InChI=1S/C28H36N5O8P/c1-4-6-7-11-16-38-26(35)19(3)32-42(37,41-20-12-9-8-10-13-20)39-17-22-23(34)28(36,5-2)27(40-22)33-15-14-21-24(29)30-18-31-25(21)33/h2,8-10,12-15,18-19,22-23,27,34,36H,4,6-7,11,16-17H2,1,3H3,(H,32,37)(H2,29,30,31)/t19-,22+,23+,27+,28+,42?/m0/s1.
What are the key properties of hexyl (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?
hexyl (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 601.60 g/mol, XLogP of 2.94, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (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 166629777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).