2-amino-7-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-1H-purin-6-one

C10H16N6O3 — CID 135488878

IUPAC2-amino-7-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-1H-purin-6-one
SMILESNc1nc2ncn(CCNC(CO)CO)c2c(=O)[nH]1
InChIInChI=1S/C10H16N6O3/c11-10-14-8-7(9(19)15-10)16(5-13-8)2-1-12-6(3-17)4-18/h5-6,12,17-18H,1-4H2,(H3,11,14,15,19)
InChIKeyXYCDSKWPYZSIDU-UHFFFAOYSA-N
MW268.28 g/mol
LogP-2.36
Rot. Bonds6

About 2-amino-7-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-1H-purin-6-one

2-amino-7-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-1H-purin-6-one (PubChem CID 135488878) has the molecular formula C10H16N6O3 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-amino-7-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-7-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-1H-purin-6-one
PubChem CID135488878
Molecular FormulaC10H16N6O3
Molecular Weight268.28 g/mol
Exact Mass268.13
IUPAC Name2-amino-7-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-1H-purin-6-one
SMILESNc1nc2ncn(CCNC(CO)CO)c2c(=O)[nH]1
InChIInChI=1S/C10H16N6O3/c11-10-14-8-7(9(19)15-10)16(5-13-8)2-1-12-6(3-17)4-18/h5-6,12,17-18H,1-4H2,(H3,11,14,15,19)
InChIKeyXYCDSKWPYZSIDU-UHFFFAOYSA-N
XLogP-2.36
TPSA142.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 5-2.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-7-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-1H-purin-6-one (CID 135488878) is 2-amino-7-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-7-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-7-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-1H-purin-6-one is Nc1nc2ncn(CCNC(CO)CO)c2c(=O)[nH]1.
What is the InChIKey of 2-amino-7-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-1H-purin-6-one?
The InChIKey is XYCDSKWPYZSIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6O3/c11-10-14-8-7(9(19)15-10)16(5-13-8)2-1-12-6(3-17)4-18/h5-6,12,17-18H,1-4H2,(H3,11,14,15,19).
What are the key properties of 2-amino-7-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-1H-purin-6-one?
2-amino-7-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-1H-purin-6-one has a molecular weight of 268.28 g/mol, XLogP of -2.36, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-1H-purin-6-one is sourced from PubChem (CID 135488878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).