[(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid

C22H24N7O5P — CID 10480982

IUPAC[(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NP(=O)(O)OCC1C/C1=C/n1cnc2c(N)ncnc21
InChIInChI=1S/C22H24N7O5P/c1-33-22(30)18(7-13-8-24-17-5-3-2-4-16(13)17)28-35(31,32)34-10-15-6-14(15)9-29-12-27-19-20(23)25-11-26-21(19)29/h2-5,8-9,11-12,15,18,24H,6-7,10H2,1H3,(H2,23,25,26)(H2,28,31,32)/b14-9-
InChIKeyJSLZUIMDOLLQJJ-ZROIWOOFSA-N
MW497.45 g/mol
LogP2.24
Rot. Bonds9

About [(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid

[(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid (PubChem CID 10480982) has the molecular formula C22H24N7O5P and a molecular weight of 497.45 g/mol. Its IUPAC name is [(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid.

Molecular Properties

Compound Name[(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid
PubChem CID10480982
Molecular FormulaC22H24N7O5P
Molecular Weight497.45 g/mol
Exact Mass497.16
IUPAC Name[(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NP(=O)(O)OCC1C/C1=C/n1cnc2c(N)ncnc21
InChIInChI=1S/C22H24N7O5P/c1-33-22(30)18(7-13-8-24-17-5-3-2-4-16(13)17)28-35(31,32)34-10-15-6-14(15)9-29-12-27-19-20(23)25-11-26-21(19)29/h2-5,8-9,11-12,15,18,24H,6-7,10H2,1H3,(H2,23,25,26)(H2,28,31,32)/b14-9-
InChIKeyJSLZUIMDOLLQJJ-ZROIWOOFSA-N
XLogP2.24
TPSA170.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.45
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-N-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid
CID 3003367
[[(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 3011615
[(1R,2E)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methyl acetate
CID 10825162
[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[4,5-c]pyridin-1-yloxolan-2-yl]methoxy-N-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid
CID 5275807
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-(1H-indol-3-yl)ethyl]phosphonamidic acid
CID 11605556
[(1S,2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methanol
CID 3001845
azane;N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid
CID 22210543
methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 22418639
methyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(1H-indol-3-yl)propanoate
CID 11994047
9-[2-(1H-indol-3-yl)ethyl]purin-6-amine
CID 91300880
methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoate
CID 18086563
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate
CID 44593535

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid?
The IUPAC name of [(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid (CID 10480982) is [(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid.
What is the SMILES notation for [(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid?
The canonical SMILES for [(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid is COC(=O)C(Cc1c[nH]c2ccccc12)NP(=O)(O)OCC1C/C1=C/n1cnc2c(N)ncnc21.
What is the InChIKey of [(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid?
The InChIKey is JSLZUIMDOLLQJJ-ZROIWOOFSA-N. The full InChI is InChI=1S/C22H24N7O5P/c1-33-22(30)18(7-13-8-24-17-5-3-2-4-16(13)17)28-35(31,32)34-10-15-6-14(15)9-29-12-27-19-20(23)25-11-26-21(19)29/h2-5,8-9,11-12,15,18,24H,6-7,10H2,1H3,(H2,23,25,26)(H2,28,31,32)/b14-9-.
What are the key properties of [(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid?
[(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid has a molecular weight of 497.45 g/mol, XLogP of 2.24, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid is sourced from PubChem (CID 10480982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).