(4aS,6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-4a-hydroxy-3,5,6,7,8,8a-hexahydropteridin-4-one

C9H17N5O4 — CID 171124029

IUPAC(4aS,6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-4a-hydroxy-3,5,6,7,8,8a-hexahydropteridin-4-one
SMILESC[C@H](O)[C@H](O)[C@H]1CNC2N=C(N)NC(=O)[C@]2(O)N1
InChIInChI=1S/C9H17N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-6,11,14-16,18H,2H2,1H3,(H3,10,12,13,17)/t3-,4+,5-,6?,9-/m0/s1
InChIKeyNZMOOBDDSZDIGK-MKPNJDNKSA-N
MW259.27 g/mol
LogP-4.25
Rot. Bonds2

About (4aS,6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-4a-hydroxy-3,5,6,7,8,8a-hexahydropteridin-4-one

(4aS,6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-4a-hydroxy-3,5,6,7,8,8a-hexahydropteridin-4-one (PubChem CID 171124029) has the molecular formula C9H17N5O4 and a molecular weight of 259.27 g/mol. Its IUPAC name is (4aS,6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-4a-hydroxy-3,5,6,7,8,8a-hexahydropteridin-4-one.

Molecular Properties

Compound Name(4aS,6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-4a-hydroxy-3,5,6,7,8,8a-hexahydropteridin-4-one
PubChem CID171124029
Molecular FormulaC9H17N5O4
Molecular Weight259.27 g/mol
Exact Mass259.13
IUPAC Name(4aS,6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-4a-hydroxy-3,5,6,7,8,8a-hexahydropteridin-4-one
SMILESC[C@H](O)[C@H](O)[C@H]1CNC2N=C(N)NC(=O)[C@]2(O)N1
InChIInChI=1S/C9H17N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-6,11,14-16,18H,2H2,1H3,(H3,10,12,13,17)/t3-,4+,5-,6?,9-/m0/s1
InChIKeyNZMOOBDDSZDIGK-MKPNJDNKSA-N
XLogP-4.25
TPSA152.23 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.27
LogP ≤ 5-4.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4aS,6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-4a-hydroxy-3,5,6,7,8,8a-hexahydropteridin-4-one?
The IUPAC name of (4aS,6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-4a-hydroxy-3,5,6,7,8,8a-hexahydropteridin-4-one (CID 171124029) is (4aS,6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-4a-hydroxy-3,5,6,7,8,8a-hexahydropteridin-4-one.
What is the SMILES notation for (4aS,6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-4a-hydroxy-3,5,6,7,8,8a-hexahydropteridin-4-one?
The canonical SMILES for (4aS,6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-4a-hydroxy-3,5,6,7,8,8a-hexahydropteridin-4-one is C[C@H](O)[C@H](O)[C@H]1CNC2N=C(N)NC(=O)[C@]2(O)N1.
What is the InChIKey of (4aS,6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-4a-hydroxy-3,5,6,7,8,8a-hexahydropteridin-4-one?
The InChIKey is NZMOOBDDSZDIGK-MKPNJDNKSA-N. The full InChI is InChI=1S/C9H17N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-6,11,14-16,18H,2H2,1H3,(H3,10,12,13,17)/t3-,4+,5-,6?,9-/m0/s1.
What are the key properties of (4aS,6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-4a-hydroxy-3,5,6,7,8,8a-hexahydropteridin-4-one?
(4aS,6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-4a-hydroxy-3,5,6,7,8,8a-hexahydropteridin-4-one has a molecular weight of 259.27 g/mol, XLogP of -4.25, 2 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-4a-hydroxy-3,5,6,7,8,8a-hexahydropteridin-4-one is sourced from PubChem (CID 171124029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).