(2S)-2-amino-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propan-2-yl]-5-hydroxypentanoic acid

C14H22N6O5 — CID 163202801

IUPAC(2S)-2-amino-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propan-2-yl]-5-hydroxypentanoic acid
SMILESCC(C)(OCn1cnc2c(=O)[nH]c(N)nc21)[C@@](N)(CCCO)C(=O)O
InChIInChI=1S/C14H22N6O5/c1-13(2,14(16,11(23)24)4-3-5-21)25-7-20-6-17-8-9(20)18-12(15)19-10(8)22/h6,21H,3-5,7,16H2,1-2H3,(H,23,24)(H3,15,18,19,22)/t14-/m1/s1
InChIKeyNFVJXRMVCHWIFM-CQSZACIVSA-N
MW354.37 g/mol
LogP-0.99
Rot. Bonds8

About (2S)-2-amino-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propan-2-yl]-5-hydroxypentanoic acid

(2S)-2-amino-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propan-2-yl]-5-hydroxypentanoic acid (PubChem CID 163202801) has the molecular formula C14H22N6O5 and a molecular weight of 354.37 g/mol. Its IUPAC name is (2S)-2-amino-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propan-2-yl]-5-hydroxypentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propan-2-yl]-5-hydroxypentanoic acid
PubChem CID163202801
Molecular FormulaC14H22N6O5
Molecular Weight354.37 g/mol
Exact Mass354.17
IUPAC Name(2S)-2-amino-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propan-2-yl]-5-hydroxypentanoic acid
SMILESCC(C)(OCn1cnc2c(=O)[nH]c(N)nc21)[C@@](N)(CCCO)C(=O)O
InChIInChI=1S/C14H22N6O5/c1-13(2,14(16,11(23)24)4-3-5-21)25-7-20-6-17-8-9(20)18-12(15)19-10(8)22/h6,21H,3-5,7,16H2,1-2H3,(H,23,24)(H3,15,18,19,22)/t14-/m1/s1
InChIKeyNFVJXRMVCHWIFM-CQSZACIVSA-N
XLogP-0.99
TPSA182.37 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 5-0.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593
2-amino-9-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]oxymethyl]-1H-purin-6-one
CID 135480731
2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;butanedioic acid
CID 135753375
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;prop-2-enoate
CID 135763277
2-amino-9-[[(1S)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one
CID 135407739
2-amino-9-[[(1R)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one
CID 135509415
2-amino-9-[(2-hydroxy-1-phenylethoxy)methyl]-1H-purin-6-one
CID 135749846
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one
CID 138393908
2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one
CID 135749844

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propan-2-yl]-5-hydroxypentanoic acid?
The IUPAC name of (2S)-2-amino-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propan-2-yl]-5-hydroxypentanoic acid (CID 163202801) is (2S)-2-amino-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propan-2-yl]-5-hydroxypentanoic acid.
What is the SMILES notation for (2S)-2-amino-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propan-2-yl]-5-hydroxypentanoic acid?
The canonical SMILES for (2S)-2-amino-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propan-2-yl]-5-hydroxypentanoic acid is CC(C)(OCn1cnc2c(=O)[nH]c(N)nc21)[C@@](N)(CCCO)C(=O)O.
What is the InChIKey of (2S)-2-amino-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propan-2-yl]-5-hydroxypentanoic acid?
The InChIKey is NFVJXRMVCHWIFM-CQSZACIVSA-N. The full InChI is InChI=1S/C14H22N6O5/c1-13(2,14(16,11(23)24)4-3-5-21)25-7-20-6-17-8-9(20)18-12(15)19-10(8)22/h6,21H,3-5,7,16H2,1-2H3,(H,23,24)(H3,15,18,19,22)/t14-/m1/s1.
What are the key properties of (2S)-2-amino-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propan-2-yl]-5-hydroxypentanoic acid?
(2S)-2-amino-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propan-2-yl]-5-hydroxypentanoic acid has a molecular weight of 354.37 g/mol, XLogP of -0.99, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propan-2-yl]-5-hydroxypentanoic acid is sourced from PubChem (CID 163202801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).