[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-4-[(2S)-2-aminopropanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-aminopropanoate

C24H36N10O7 — CID 89328284

IUPAC[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-4-[(2S)-2-aminopropanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-aminopropanoate
SMILESCCNC(=O)[C@H]1O[C@@H](N2C=NC3C(N)=NC(N/N=C/[C@H]4CCC=CO4)=NC32)[C@H](OC(=O)[C@H](C)N)[C@@H]1OC(=O)[C@H](C)N
InChIInChI=1S/C24H36N10O7/c1-4-28-20(35)16-15(40-22(36)11(2)25)17(41-23(37)12(3)26)21(39-16)34-10-29-14-18(27)31-24(32-19(14)34)33-30-9-13-7-5-6-8-38-13/h6,8-17,19,21H,4-5,7,25-26H2,1-3H3,(H,28,35)(H3,27,31,32,33)/b30-9+/t11-,12-,13+,14?,15+,16-,17+,19?,21+/m0/s1
InChIKeyFDVJZQUQKCXADP-ZKSKTCPNSA-N
MW576.62 g/mol
LogP-2.60
Rot. Bonds9

About [(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-4-[(2S)-2-aminopropanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-aminopropanoate

[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-4-[(2S)-2-aminopropanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-aminopropanoate (PubChem CID 89328284) has the molecular formula C24H36N10O7 and a molecular weight of 576.62 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-4-[(2S)-2-aminopropanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-4-[(2S)-2-aminopropanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-aminopropanoate
PubChem CID89328284
Molecular FormulaC24H36N10O7
Molecular Weight576.62 g/mol
Exact Mass576.28
IUPAC Name[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-4-[(2S)-2-aminopropanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-aminopropanoate
SMILESCCNC(=O)[C@H]1O[C@@H](N2C=NC3C(N)=NC(N/N=C/[C@H]4CCC=CO4)=NC32)[C@H](OC(=O)[C@H](C)N)[C@@H]1OC(=O)[C@H](C)N
InChIInChI=1S/C24H36N10O7/c1-4-28-20(35)16-15(40-22(36)11(2)25)17(41-23(37)12(3)26)21(39-16)34-10-29-14-18(27)31-24(32-19(14)34)33-30-9-13-7-5-6-8-38-13/h6,8-17,19,21H,4-5,7,25-26H2,1-3H3,(H,28,35)(H3,27,31,32,33)/b30-9+/t11-,12-,13+,14?,15+,16-,17+,19?,21+/m0/s1
InChIKeyFDVJZQUQKCXADP-ZKSKTCPNSA-N
XLogP-2.60
TPSA242.93 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.62
LogP ≤ 5-2.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-4-[(2S)-2-aminopropanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-aminopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-4-[(2S)-2-aminopropanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-4-[(2S)-2-aminopropanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-aminopropanoate (CID 89328284) is [(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-4-[(2S)-2-aminopropanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-4-[(2S)-2-aminopropanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-4-[(2S)-2-aminopropanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-aminopropanoate is CCNC(=O)[C@H]1O[C@@H](N2C=NC3C(N)=NC(N/N=C/[C@H]4CCC=CO4)=NC32)[C@H](OC(=O)[C@H](C)N)[C@@H]1OC(=O)[C@H](C)N.
What is the InChIKey of [(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-4-[(2S)-2-aminopropanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-aminopropanoate?
The InChIKey is FDVJZQUQKCXADP-ZKSKTCPNSA-N. The full InChI is InChI=1S/C24H36N10O7/c1-4-28-20(35)16-15(40-22(36)11(2)25)17(41-23(37)12(3)26)21(39-16)34-10-29-14-18(27)31-24(32-19(14)34)33-30-9-13-7-5-6-8-38-13/h6,8-17,19,21H,4-5,7,25-26H2,1-3H3,(H,28,35)(H3,27,31,32,33)/b30-9+/t11-,12-,13+,14?,15+,16-,17+,19?,21+/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-4-[(2S)-2-aminopropanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-aminopropanoate?
[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-4-[(2S)-2-aminopropanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-aminopropanoate has a molecular weight of 576.62 g/mol, XLogP of -2.60, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-4-[(2S)-2-aminopropanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 89328284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).