2-amino-6-[(2S)-1,2-dihydroxyhexyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one

C12H21N5O3 — CID 170057866

IUPAC2-amino-6-[(2S)-1,2-dihydroxyhexyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one
SMILESCCCC[C@H](O)C(O)C1CNc2nc(N)[nH]c(=O)c2N1
InChIInChI=1S/C12H21N5O3/c1-2-3-4-7(18)9(19)6-5-14-10-8(15-6)11(20)17-12(13)16-10/h6-7,9,15,18-19H,2-5H2,1H3,(H4,13,14,16,17,20)/t6?,7-,9?/m0/s1
InChIKeyURIGHLVOPIOXCM-CRMOQAEOSA-N
MW283.33 g/mol
LogP-0.53
Rot. Bonds5

About 2-amino-6-[(2S)-1,2-dihydroxyhexyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one

2-amino-6-[(2S)-1,2-dihydroxyhexyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one (PubChem CID 170057866) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-amino-6-[(2S)-1,2-dihydroxyhexyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one.

Molecular Properties

Compound Name2-amino-6-[(2S)-1,2-dihydroxyhexyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one
PubChem CID170057866
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name2-amino-6-[(2S)-1,2-dihydroxyhexyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one
SMILESCCCC[C@H](O)C(O)C1CNc2nc(N)[nH]c(=O)c2N1
InChIInChI=1S/C12H21N5O3/c1-2-3-4-7(18)9(19)6-5-14-10-8(15-6)11(20)17-12(13)16-10/h6-7,9,15,18-19H,2-5H2,1H3,(H4,13,14,16,17,20)/t6?,7-,9?/m0/s1
InChIKeyURIGHLVOPIOXCM-CRMOQAEOSA-N
XLogP-0.53
TPSA136.29 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.33
LogP ≤ 5-0.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(2S)-1,2-dihydroxyhexyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one?
The IUPAC name of 2-amino-6-[(2S)-1,2-dihydroxyhexyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one (CID 170057866) is 2-amino-6-[(2S)-1,2-dihydroxyhexyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one.
What is the SMILES notation for 2-amino-6-[(2S)-1,2-dihydroxyhexyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one?
The canonical SMILES for 2-amino-6-[(2S)-1,2-dihydroxyhexyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one is CCCC[C@H](O)C(O)C1CNc2nc(N)[nH]c(=O)c2N1.
What is the InChIKey of 2-amino-6-[(2S)-1,2-dihydroxyhexyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one?
The InChIKey is URIGHLVOPIOXCM-CRMOQAEOSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-2-3-4-7(18)9(19)6-5-14-10-8(15-6)11(20)17-12(13)16-10/h6-7,9,15,18-19H,2-5H2,1H3,(H4,13,14,16,17,20)/t6?,7-,9?/m0/s1.
What are the key properties of 2-amino-6-[(2S)-1,2-dihydroxyhexyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one?
2-amino-6-[(2S)-1,2-dihydroxyhexyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one has a molecular weight of 283.33 g/mol, XLogP of -0.53, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(2S)-1,2-dihydroxyhexyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one is sourced from PubChem (CID 170057866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).