cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate

C29H37N6O8P — CID 166913795

IUPACcyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate
SMILESC=NC[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COP(=O)(N[C@@H](C)C(=O)OC2CCC2)Oc2ccc(C3CC3)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C29H37N6O8P/c1-17(28(38)41-20-4-3-5-20)34-44(39,43-21-10-8-19(9-11-21)18-6-7-18)40-14-23-25(36)26(37)29(42-23,15-31-2)24-13-12-22-27(30)32-16-33-35(22)24/h8-13,16-18,20,23,25-26,36-37H,2-7,14-15H2,1H3,(H,34,39)(H2,30,32,33)/t17-,23+,25+,26+,29-,44?/m0/s1
InChIKeyLIDLECBTQFQRST-CNTORYOASA-N
MW628.62 g/mol
LogP2.48
Rot. Bonds13

About cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate

cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate (PubChem CID 166913795) has the molecular formula C29H37N6O8P and a molecular weight of 628.62 g/mol. Its IUPAC name is cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namecyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate
PubChem CID166913795
Molecular FormulaC29H37N6O8P
Molecular Weight628.62 g/mol
Exact Mass628.24
IUPAC Namecyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate
SMILESC=NC[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COP(=O)(N[C@@H](C)C(=O)OC2CCC2)Oc2ccc(C3CC3)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C29H37N6O8P/c1-17(28(38)41-20-4-3-5-20)34-44(39,43-21-10-8-19(9-11-21)18-6-7-18)40-14-23-25(36)26(37)29(42-23,15-31-2)24-13-12-22-27(30)32-16-33-35(22)24/h8-13,16-18,20,23,25-26,36-37H,2-7,14-15H2,1H3,(H,34,39)(H2,30,32,33)/t17-,23+,25+,26+,29-,44?/m0/s1
InChIKeyLIDLECBTQFQRST-CNTORYOASA-N
XLogP2.48
TPSA192.12 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.62
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate?
The IUPAC name of cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate (CID 166913795) is cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate is C=NC[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COP(=O)(N[C@@H](C)C(=O)OC2CCC2)Oc2ccc(C3CC3)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate?
The InChIKey is LIDLECBTQFQRST-CNTORYOASA-N. The full InChI is InChI=1S/C29H37N6O8P/c1-17(28(38)41-20-4-3-5-20)34-44(39,43-21-10-8-19(9-11-21)18-6-7-18)40-14-23-25(36)26(37)29(42-23,15-31-2)24-13-12-22-27(30)32-16-33-35(22)24/h8-13,16-18,20,23,25-26,36-37H,2-7,14-15H2,1H3,(H,34,39)(H2,30,32,33)/t17-,23+,25+,26+,29-,44?/m0/s1.
What are the key properties of cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate?
cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate has a molecular weight of 628.62 g/mol, XLogP of 2.48, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 166913795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).