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

C11H14N4O4 — CID 135620613

IUPAC7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(tritio)methyl]pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILES[3H]C(O)[C@H]1N[C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1/i2T/t2?,5-,7+,9-,10+
InChIKeyIWKXDMQDITUYRK-ITZIIZASSA-N
MW268.27 g/mol
LogP-2.02
Rot. Bonds2

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

7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(tritio)methyl]pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135620613) has the molecular formula C11H14N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(tritio)methyl]pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(tritio)methyl]pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135620613
Molecular FormulaC11H14N4O4
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(tritio)methyl]pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILES[3H]C(O)[C@H]1N[C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1/i2T/t2?,5-,7+,9-,10+
InChIKeyIWKXDMQDITUYRK-ITZIIZASSA-N
XLogP-2.02
TPSA134.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.27
LogP ≤ 5-2.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(tritio)methyl]pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(tritio)methyl]pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(tritio)methyl]pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135620613) is 7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(tritio)methyl]pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(tritio)methyl]pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(tritio)methyl]pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is [3H]C(O)[C@H]1N[C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@H](O)[C@@H]1O.
What is the InChIKey of 7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(tritio)methyl]pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is IWKXDMQDITUYRK-ITZIIZASSA-N. The full InChI is InChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1/i2T/t2?,5-,7+,9-,10+.
What are the key properties of 7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(tritio)methyl]pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(tritio)methyl]pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 268.27 g/mol, XLogP of -2.02, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(tritio)methyl]pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135620613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).