butanedioic acid;(E)-but-2-enedioic acid;7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C20H26N4O11 — CID 135964448

IUPACbutanedioic acid;(E)-but-2-enedioic acid;7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=C(O)/C=C/C(=O)O.O=C(O)CCC(=O)O.O=c1[nH]cnc2c(CN3C[C@H](CO)[C@@H](O)C3)c[nH]c12
InChIInChI=1S/C12H16N4O3.C4H6O4.C4H4O4/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19;2*5-3(6)1-2-4(7)8/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19);1-2H2,(H,5,6)(H,7,8);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t8-,9+;;/m1../s1
InChIKeyZYHKDJKAKUSZDU-DPHMZRPGSA-N
MW498.45 g/mol
LogP-1.32
Rot. Bonds8

About butanedioic acid;(E)-but-2-enedioic acid;7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

butanedioic acid;(E)-but-2-enedioic acid;7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135964448) has the molecular formula C20H26N4O11 and a molecular weight of 498.45 g/mol. Its IUPAC name is butanedioic acid;(E)-but-2-enedioic acid;7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Namebutanedioic acid;(E)-but-2-enedioic acid;7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135964448
Molecular FormulaC20H26N4O11
Molecular Weight498.45 g/mol
Exact Mass498.16
IUPAC Namebutanedioic acid;(E)-but-2-enedioic acid;7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=C(O)/C=C/C(=O)O.O=C(O)CCC(=O)O.O=c1[nH]cnc2c(CN3C[C@H](CO)[C@@H](O)C3)c[nH]c12
InChIInChI=1S/C12H16N4O3.C4H6O4.C4H4O4/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19;2*5-3(6)1-2-4(7)8/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19);1-2H2,(H,5,6)(H,7,8);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t8-,9+;;/m1../s1
InChIKeyZYHKDJKAKUSZDU-DPHMZRPGSA-N
XLogP-1.32
TPSA254.44 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.45
LogP ≤ 5-1.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-[[(3S,4S)-3-hydroxy-4-(2-phenylethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135981803
7-[[(3S,4R)-3-(5-aminopentyl)-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 136600937
7-[[(2S,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135783312
7-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135783314
7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one
CID 161182398
7-[[3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 137046318
2-ethyl-N-[7-[[3-(ethylsulfanylmethyl)-4-hydroxypyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]butanamide
CID 178134584
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol
CID 10067695
7-(3-hydroxypropoxymethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135408954
2-amino-7-[[3-hydroxy-2-(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135875970
7-[(1S,2S,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 158298338
1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-pentylpyrrolidin-3-ol
CID 123651063

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;(E)-but-2-enedioic acid;7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of butanedioic acid;(E)-but-2-enedioic acid;7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135964448) is butanedioic acid;(E)-but-2-enedioic acid;7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for butanedioic acid;(E)-but-2-enedioic acid;7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for butanedioic acid;(E)-but-2-enedioic acid;7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is O=C(O)/C=C/C(=O)O.O=C(O)CCC(=O)O.O=c1[nH]cnc2c(CN3C[C@H](CO)[C@@H](O)C3)c[nH]c12.
What is the InChIKey of butanedioic acid;(E)-but-2-enedioic acid;7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is ZYHKDJKAKUSZDU-DPHMZRPGSA-N. The full InChI is InChI=1S/C12H16N4O3.C4H6O4.C4H4O4/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19;2*5-3(6)1-2-4(7)8/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19);1-2H2,(H,5,6)(H,7,8);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t8-,9+;;/m1../s1.
What are the key properties of butanedioic acid;(E)-but-2-enedioic acid;7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
butanedioic acid;(E)-but-2-enedioic acid;7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 498.45 g/mol, XLogP of -1.32, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;(E)-but-2-enedioic acid;7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135964448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).