[(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-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate

C28H44N10O7 — CID 58987624

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-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
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](N)C(C)C)[C@@H]1OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C28H44N10O7/c1-6-32-24(39)20-19(44-26(40)16(29)13(2)3)21(45-27(41)17(30)14(4)5)25(43-20)38-12-33-18-22(31)35-28(36-23(18)38)37-34-11-15-9-7-8-10-42-15/h8,10-21,23,25H,6-7,9,29-30H2,1-5H3,(H,32,39)(H3,31,35,36,37)/b34-11+/t15-,16+,17+,18?,19-,20+,21-,23?,25-/m1/s1
InChIKeyCVMRNQSTPHMXNA-MFPZWOFHSA-N
MW632.72 g/mol
LogP-1.33
Rot. Bonds11

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-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate

[(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-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 58987624) has the molecular formula C28H44N10O7 and a molecular weight of 632.72 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-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate.

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-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
PubChem CID58987624
Molecular FormulaC28H44N10O7
Molecular Weight632.72 g/mol
Exact Mass632.34
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-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
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](N)C(C)C)[C@@H]1OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C28H44N10O7/c1-6-32-24(39)20-19(44-26(40)16(29)13(2)3)21(45-27(41)17(30)14(4)5)25(43-20)38-12-33-18-22(31)35-28(36-23(18)38)37-34-11-15-9-7-8-10-42-15/h8,10-21,23,25H,6-7,9,29-30H2,1-5H3,(H,32,39)(H3,31,35,36,37)/b34-11+/t15-,16+,17+,18?,19-,20+,21-,23?,25-/m1/s1
InChIKeyCVMRNQSTPHMXNA-MFPZWOFHSA-N
XLogP-1.33
TPSA242.93 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 5-1.33
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-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate with MolForge

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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-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate?
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-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate (CID 58987624) 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-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate.
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-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate?
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-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate 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](N)C(C)C)[C@@H]1OC(=O)[C@@H](N)C(C)C.
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-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is CVMRNQSTPHMXNA-MFPZWOFHSA-N. The full InChI is InChI=1S/C28H44N10O7/c1-6-32-24(39)20-19(44-26(40)16(29)13(2)3)21(45-27(41)17(30)14(4)5)25(43-20)38-12-33-18-22(31)35-28(36-23(18)38)37-34-11-15-9-7-8-10-42-15/h8,10-21,23,25H,6-7,9,29-30H2,1-5H3,(H,32,39)(H3,31,35,36,37)/b34-11+/t15-,16+,17+,18?,19-,20+,21-,23?,25-/m1/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-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate?
[(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-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 632.72 g/mol, XLogP of -1.33, 11 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-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 58987624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).