dipentyl (2S)-2-[[[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate

C29H42FN6O8P — CID 137291676

IUPACdipentyl (2S)-2-[[[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate
SMILESCCCCCOC(=O)C[C@H](NP(=O)(CO[C@H](CF)Cn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1)C(=O)OCCCCC
InChIInChI=1S/C29H42FN6O8P/c1-3-5-10-14-41-24(37)16-23(28(39)42-15-11-6-4-2)35-45(40,44-21-12-8-7-9-13-21)20-43-22(17-30)18-36-19-32-25-26(36)33-29(31)34-27(25)38/h7-9,12-13,19,22-23H,3-6,10-11,14-18,20H2,1-2H3,(H,35,40)(H3,31,33,34,38)/t22-,23+,45?/m1/s1
InChIKeySEQFSUPYRHLMQN-RRVFILAASA-N
MW652.66 g/mol
LogP4.10
Rot. Bonds21

About dipentyl (2S)-2-[[[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate

dipentyl (2S)-2-[[[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate (PubChem CID 137291676) has the molecular formula C29H42FN6O8P and a molecular weight of 652.66 g/mol. Its IUPAC name is dipentyl (2S)-2-[[[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate.

Molecular Properties

Compound Namedipentyl (2S)-2-[[[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate
PubChem CID137291676
Molecular FormulaC29H42FN6O8P
Molecular Weight652.66 g/mol
Exact Mass652.28
IUPAC Namedipentyl (2S)-2-[[[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate
SMILESCCCCCOC(=O)C[C@H](NP(=O)(CO[C@H](CF)Cn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1)C(=O)OCCCCC
InChIInChI=1S/C29H42FN6O8P/c1-3-5-10-14-41-24(37)16-23(28(39)42-15-11-6-4-2)35-45(40,44-21-12-8-7-9-13-21)20-43-22(17-30)18-36-19-32-25-26(36)33-29(31)34-27(25)38/h7-9,12-13,19,22-23H,3-6,10-11,14-18,20H2,1-2H3,(H,35,40)(H3,31,33,34,38)/t22-,23+,45?/m1/s1
InChIKeySEQFSUPYRHLMQN-RRVFILAASA-N
XLogP4.10
TPSA189.75 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.66
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dipentyl (2S)-2-[[[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate?
The IUPAC name of dipentyl (2S)-2-[[[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate (CID 137291676) is dipentyl (2S)-2-[[[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate.
What is the SMILES notation for dipentyl (2S)-2-[[[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate?
The canonical SMILES for dipentyl (2S)-2-[[[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate is CCCCCOC(=O)C[C@H](NP(=O)(CO[C@H](CF)Cn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1)C(=O)OCCCCC.
What is the InChIKey of dipentyl (2S)-2-[[[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate?
The InChIKey is SEQFSUPYRHLMQN-RRVFILAASA-N. The full InChI is InChI=1S/C29H42FN6O8P/c1-3-5-10-14-41-24(37)16-23(28(39)42-15-11-6-4-2)35-45(40,44-21-12-8-7-9-13-21)20-43-22(17-30)18-36-19-32-25-26(36)33-29(31)34-27(25)38/h7-9,12-13,19,22-23H,3-6,10-11,14-18,20H2,1-2H3,(H,35,40)(H3,31,33,34,38)/t22-,23+,45?/m1/s1.
What are the key properties of dipentyl (2S)-2-[[[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate?
dipentyl (2S)-2-[[[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate has a molecular weight of 652.66 g/mol, XLogP of 4.10, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dipentyl (2S)-2-[[[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate is sourced from PubChem (CID 137291676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).