2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S,3S)-2-amino-3-methylpentanoate

C14H22N6O4 — CID 135459832

IUPAC2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S,3S)-2-amino-3-methylpentanoate
SMILESCC[C@H](C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C14H22N6O4/c1-3-8(2)9(15)13(22)24-5-4-23-7-20-6-17-10-11(20)18-14(16)19-12(10)21/h6,8-9H,3-5,7,15H2,1-2H3,(H3,16,18,19,21)/t8-,9-/m0/s1
InChIKeyDYTMGBXTNHPPNK-IUCAKERBSA-N
MW338.37 g/mol
LogP-0.41
Rot. Bonds8

About 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S,3S)-2-amino-3-methylpentanoate

2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S,3S)-2-amino-3-methylpentanoate (PubChem CID 135459832) has the molecular formula C14H22N6O4 and a molecular weight of 338.37 g/mol. Its IUPAC name is 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S,3S)-2-amino-3-methylpentanoate.

Molecular Properties

Compound Name2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S,3S)-2-amino-3-methylpentanoate
PubChem CID135459832
Molecular FormulaC14H22N6O4
Molecular Weight338.37 g/mol
Exact Mass338.17
IUPAC Name2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S,3S)-2-amino-3-methylpentanoate
SMILESCC[C@H](C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C14H22N6O4/c1-3-8(2)9(15)13(22)24-5-4-23-7-20-6-17-10-11(20)18-14(16)19-12(10)21/h6,8-9H,3-5,7,15H2,1-2H3,(H3,16,18,19,21)/t8-,9-/m0/s1
InChIKeyDYTMGBXTNHPPNK-IUCAKERBSA-N
XLogP-0.41
TPSA151.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S,3S)-2-amino-3-methylpentanoate with MolForge

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

Launch Full Analysis

Related Compounds

Valacyclovir
CID 135398742
Valacyclovir Hydrochloride
CID 135398741
Valganciclovir
CID 135413535
Valganciclovir Hydrochloride
CID 135413534
Diacetylacyclovir
CID 135433881
9-(2-Acetoxyethoxymethyl)guanine
CID 135446930
Valomaciclovir Stearate
CID 135399823
Valacyclovir hydrochloride monohydrate
CID 135428922
Valgancyclovir
CID 135398519
Valomaciclovir
CID 135544014
Valganciclovir, (S)-
CID 135564719
2-[(2-amino-6-oxo-3H-purin-9-yl)methoxy]ethyl 2-amino-3-methylbutanoate
CID 135483437

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S,3S)-2-amino-3-methylpentanoate?
The IUPAC name of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S,3S)-2-amino-3-methylpentanoate (CID 135459832) is 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S,3S)-2-amino-3-methylpentanoate.
What is the SMILES notation for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S,3S)-2-amino-3-methylpentanoate?
The canonical SMILES for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S,3S)-2-amino-3-methylpentanoate is CC[C@H](C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S,3S)-2-amino-3-methylpentanoate?
The InChIKey is DYTMGBXTNHPPNK-IUCAKERBSA-N. The full InChI is InChI=1S/C14H22N6O4/c1-3-8(2)9(15)13(22)24-5-4-23-7-20-6-17-10-11(20)18-14(16)19-12(10)21/h6,8-9H,3-5,7,15H2,1-2H3,(H3,16,18,19,21)/t8-,9-/m0/s1.
What are the key properties of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S,3S)-2-amino-3-methylpentanoate?
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S,3S)-2-amino-3-methylpentanoate has a molecular weight of 338.37 g/mol, XLogP of -0.41, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S,3S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 135459832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).