2-amino-9-[(2R,3R,4S)-3-hydroxy-5-(hydroxymethyl)-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one

C16H22N6O6 — CID 170196615

IUPAC2-amino-9-[(2R,3R,4S)-3-hydroxy-5-(hydroxymethyl)-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2OC(CO)[C@@H](CC(=O)N3CCOCC3)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C16H22N6O6/c17-16-19-13-11(14(26)20-16)18-7-22(13)15-12(25)8(9(6-23)28-15)5-10(24)21-1-3-27-4-2-21/h7-9,12,15,23,25H,1-6H2,(H3,17,19,20,26)/t8-,9?,12-,15-/m1/s1
InChIKeyWIJGOSYFNRCPGR-CAARMFGLSA-N
MW394.39 g/mol
LogP-2.18
Rot. Bonds4

About 2-amino-9-[(2R,3R,4S)-3-hydroxy-5-(hydroxymethyl)-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3R,4S)-3-hydroxy-5-(hydroxymethyl)-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 170196615) has the molecular formula C16H22N6O6 and a molecular weight of 394.39 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S)-3-hydroxy-5-(hydroxymethyl)-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4S)-3-hydroxy-5-(hydroxymethyl)-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID170196615
Molecular FormulaC16H22N6O6
Molecular Weight394.39 g/mol
Exact Mass394.16
IUPAC Name2-amino-9-[(2R,3R,4S)-3-hydroxy-5-(hydroxymethyl)-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2OC(CO)[C@@H](CC(=O)N3CCOCC3)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C16H22N6O6/c17-16-19-13-11(14(26)20-16)18-7-22(13)15-12(25)8(9(6-23)28-15)5-10(24)21-1-3-27-4-2-21/h7-9,12,15,23,25H,1-6H2,(H3,17,19,20,26)/t8-,9?,12-,15-/m1/s1
InChIKeyWIJGOSYFNRCPGR-CAARMFGLSA-N
XLogP-2.18
TPSA168.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 5-2.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S)-3-hydroxy-5-(hydroxymethyl)-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3R,4S)-3-hydroxy-5-(hydroxymethyl)-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one (CID 170196615) is 2-amino-9-[(2R,3R,4S)-3-hydroxy-5-(hydroxymethyl)-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,4S)-3-hydroxy-5-(hydroxymethyl)-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R,4S)-3-hydroxy-5-(hydroxymethyl)-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2OC(CO)[C@@H](CC(=O)N3CCOCC3)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(2R,3R,4S)-3-hydroxy-5-(hydroxymethyl)-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is WIJGOSYFNRCPGR-CAARMFGLSA-N. The full InChI is InChI=1S/C16H22N6O6/c17-16-19-13-11(14(26)20-16)18-7-22(13)15-12(25)8(9(6-23)28-15)5-10(24)21-1-3-27-4-2-21/h7-9,12,15,23,25H,1-6H2,(H3,17,19,20,26)/t8-,9?,12-,15-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4S)-3-hydroxy-5-(hydroxymethyl)-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,3R,4S)-3-hydroxy-5-(hydroxymethyl)-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 394.39 g/mol, XLogP of -2.18, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4S)-3-hydroxy-5-(hydroxymethyl)-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 170196615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).