butyl (2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]ethyl-[(1-butoxy-1-oxopropan-2-ylidene)amino]phosphoryl]amino]propanoate

C25H40N7O8P — CID 137124924

IUPACbutyl (2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]ethyl-[(1-butoxy-1-oxopropan-2-ylidene)amino]phosphoryl]amino]propanoate
SMILESCCCCOC(=O)C(C)=NP(=O)(CC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O1)N[C@@H](C)C(=O)OCCCC
InChIInChI=1S/C25H40N7O8P/c1-5-7-10-38-23(35)15(3)30-41(37,31-16(4)24(36)39-11-8-6-2)12-9-17-13-18(33)22(40-17)32-14-27-19-20(32)28-25(26)29-21(19)34/h14-15,17-18,22,33H,5-13H2,1-4H3,(H,30,37)(H3,26,28,29,34)/t15-,17+,18+,22+,41?/m0/s1
InChIKeyBTNAYFVGRUFAIB-ZRYYOGEXSA-N
MW597.61 g/mol
LogP2.06
Rot. Bonds15

About butyl (2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]ethyl-[(1-butoxy-1-oxopropan-2-ylidene)amino]phosphoryl]amino]propanoate

butyl (2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]ethyl-[(1-butoxy-1-oxopropan-2-ylidene)amino]phosphoryl]amino]propanoate (PubChem CID 137124924) has the molecular formula C25H40N7O8P and a molecular weight of 597.61 g/mol. Its IUPAC name is butyl (2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]ethyl-[(1-butoxy-1-oxopropan-2-ylidene)amino]phosphoryl]amino]propanoate.

Molecular Properties

Compound Namebutyl (2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]ethyl-[(1-butoxy-1-oxopropan-2-ylidene)amino]phosphoryl]amino]propanoate
PubChem CID137124924
Molecular FormulaC25H40N7O8P
Molecular Weight597.61 g/mol
Exact Mass597.27
IUPAC Namebutyl (2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]ethyl-[(1-butoxy-1-oxopropan-2-ylidene)amino]phosphoryl]amino]propanoate
SMILESCCCCOC(=O)C(C)=NP(=O)(CC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O1)N[C@@H](C)C(=O)OCCCC
InChIInChI=1S/C25H40N7O8P/c1-5-7-10-38-23(35)15(3)30-41(37,31-16(4)24(36)39-11-8-6-2)12-9-17-13-18(33)22(40-17)32-14-27-19-20(32)28-25(26)29-21(19)34/h14-15,17-18,22,33H,5-13H2,1-4H3,(H,30,37)(H3,26,28,29,34)/t15-,17+,18+,22+,41?/m0/s1
InChIKeyBTNAYFVGRUFAIB-ZRYYOGEXSA-N
XLogP2.06
TPSA213.11 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.61
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze butyl (2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]ethyl-[(1-butoxy-1-oxopropan-2-ylidene)amino]phosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]ethyl-[(1-butoxy-1-oxopropan-2-ylidene)amino]phosphoryl]amino]propanoate?
The IUPAC name of butyl (2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]ethyl-[(1-butoxy-1-oxopropan-2-ylidene)amino]phosphoryl]amino]propanoate (CID 137124924) is butyl (2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]ethyl-[(1-butoxy-1-oxopropan-2-ylidene)amino]phosphoryl]amino]propanoate.
What is the SMILES notation for butyl (2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]ethyl-[(1-butoxy-1-oxopropan-2-ylidene)amino]phosphoryl]amino]propanoate?
The canonical SMILES for butyl (2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]ethyl-[(1-butoxy-1-oxopropan-2-ylidene)amino]phosphoryl]amino]propanoate is CCCCOC(=O)C(C)=NP(=O)(CC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O1)N[C@@H](C)C(=O)OCCCC.
What is the InChIKey of butyl (2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]ethyl-[(1-butoxy-1-oxopropan-2-ylidene)amino]phosphoryl]amino]propanoate?
The InChIKey is BTNAYFVGRUFAIB-ZRYYOGEXSA-N. The full InChI is InChI=1S/C25H40N7O8P/c1-5-7-10-38-23(35)15(3)30-41(37,31-16(4)24(36)39-11-8-6-2)12-9-17-13-18(33)22(40-17)32-14-27-19-20(32)28-25(26)29-21(19)34/h14-15,17-18,22,33H,5-13H2,1-4H3,(H,30,37)(H3,26,28,29,34)/t15-,17+,18+,22+,41?/m0/s1.
What are the key properties of butyl (2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]ethyl-[(1-butoxy-1-oxopropan-2-ylidene)amino]phosphoryl]amino]propanoate?
butyl (2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]ethyl-[(1-butoxy-1-oxopropan-2-ylidene)amino]phosphoryl]amino]propanoate has a molecular weight of 597.61 g/mol, XLogP of 2.06, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]ethyl-[(1-butoxy-1-oxopropan-2-ylidene)amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 137124924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).