7-[[(3R,4R)-3-hydroxy-4-[hydroxy(tritio)methyl]pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C12H16N4O3 — CID 135620615

IUPAC7-[[(3R,4R)-3-hydroxy-4-[hydroxy(tritio)methyl]pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILES[3H]C(O)[C@H]1CN(Cc2c[nH]c3c(=O)[nH]cnc23)C[C@@H]1O
InChIInChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1/i5T/t5?,8-,9+
InChIKeyAFNHHLILYQEHKK-HJLUAEJWSA-N
MW266.29 g/mol
LogP-0.96
Rot. Bonds3

About 7-[[(3R,4R)-3-hydroxy-4-[hydroxy(tritio)methyl]pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

7-[[(3R,4R)-3-hydroxy-4-[hydroxy(tritio)methyl]pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135620615) has the molecular formula C12H16N4O3 and a molecular weight of 266.29 g/mol. Its IUPAC name is 7-[[(3R,4R)-3-hydroxy-4-[hydroxy(tritio)methyl]pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[[(3R,4R)-3-hydroxy-4-[hydroxy(tritio)methyl]pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135620615
Molecular FormulaC12H16N4O3
Molecular Weight266.29 g/mol
Exact Mass266.13
IUPAC Name7-[[(3R,4R)-3-hydroxy-4-[hydroxy(tritio)methyl]pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILES[3H]C(O)[C@H]1CN(Cc2c[nH]c3c(=O)[nH]cnc23)C[C@@H]1O
InChIInChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1/i5T/t5?,8-,9+
InChIKeyAFNHHLILYQEHKK-HJLUAEJWSA-N
XLogP-0.96
TPSA105.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[(3R,4R)-3-hydroxy-4-[hydroxy(tritio)methyl]pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[[(3R,4R)-3-hydroxy-4-[hydroxy(tritio)methyl]pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135620615) is 7-[[(3R,4R)-3-hydroxy-4-[hydroxy(tritio)methyl]pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[[(3R,4R)-3-hydroxy-4-[hydroxy(tritio)methyl]pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[[(3R,4R)-3-hydroxy-4-[hydroxy(tritio)methyl]pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is [3H]C(O)[C@H]1CN(Cc2c[nH]c3c(=O)[nH]cnc23)C[C@@H]1O.
What is the InChIKey of 7-[[(3R,4R)-3-hydroxy-4-[hydroxy(tritio)methyl]pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is AFNHHLILYQEHKK-HJLUAEJWSA-N. The full InChI is InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1/i5T/t5?,8-,9+.
What are the key properties of 7-[[(3R,4R)-3-hydroxy-4-[hydroxy(tritio)methyl]pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
7-[[(3R,4R)-3-hydroxy-4-[hydroxy(tritio)methyl]pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 266.29 g/mol, XLogP of -0.96, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3R,4R)-3-hydroxy-4-[hydroxy(tritio)methyl]pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135620615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).