pentan-3-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C27H37F2N6O8P — CID 90251592

IUPACpentan-3-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(N[C@@H](C)C(=O)OC(CC)CC)Oc2ccccc2)[C@@H](O)[C@@]1(C)F
InChIInChI=1S/C27H37F2N6O8P/c1-6-17(7-2)41-22(36)16(4)34-44(38,43-18-12-10-9-11-13-18)40-14-27(29)23(37)26(5,28)24(42-27)35-15-31-19-20(35)32-25(30)33-21(19)39-8-3/h9-13,15-17,23-24,37H,6-8,14H2,1-5H3,(H,34,38)(H2,30,32,33)/t16-,23-,24+,26+,27+,44?/m0/s1
InChIKeyGNFIUVVPDRSYBT-DGTPREIISA-N
MW642.60 g/mol
LogP4.00
Rot. Bonds14

About pentan-3-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

pentan-3-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 90251592) has the molecular formula C27H37F2N6O8P and a molecular weight of 642.60 g/mol. Its IUPAC name is pentan-3-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepentan-3-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID90251592
Molecular FormulaC27H37F2N6O8P
Molecular Weight642.60 g/mol
Exact Mass642.24
IUPAC Namepentan-3-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(N[C@@H](C)C(=O)OC(CC)CC)Oc2ccccc2)[C@@H](O)[C@@]1(C)F
InChIInChI=1S/C27H37F2N6O8P/c1-6-17(7-2)41-22(36)16(4)34-44(38,43-18-12-10-9-11-13-18)40-14-27(29)23(37)26(5,28)24(42-27)35-15-31-19-20(35)32-25(30)33-21(19)39-8-3/h9-13,15-17,23-24,37H,6-8,14H2,1-5H3,(H,34,38)(H2,30,32,33)/t16-,23-,24+,26+,27+,44?/m0/s1
InChIKeyGNFIUVVPDRSYBT-DGTPREIISA-N
XLogP4.00
TPSA182.17 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.60
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze pentan-3-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentan-3-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of pentan-3-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 90251592) is pentan-3-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for pentan-3-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for pentan-3-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(N[C@@H](C)C(=O)OC(CC)CC)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.
What is the InChIKey of pentan-3-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is GNFIUVVPDRSYBT-DGTPREIISA-N. The full InChI is InChI=1S/C27H37F2N6O8P/c1-6-17(7-2)41-22(36)16(4)34-44(38,43-18-12-10-9-11-13-18)40-14-27(29)23(37)26(5,28)24(42-27)35-15-31-19-20(35)32-25(30)33-21(19)39-8-3/h9-13,15-17,23-24,37H,6-8,14H2,1-5H3,(H,34,38)(H2,30,32,33)/t16-,23-,24+,26+,27+,44?/m0/s1.
What are the key properties of pentan-3-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
pentan-3-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 642.60 g/mol, XLogP of 4.00, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90251592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).