2-amino-7-[[(2S,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C12H17N5O3 — CID 135875978

IUPAC2-amino-7-[[(2S,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESNc1nc2c(CN3[C@H](CO)C[C@@H]3CO)c[nH]c2c(=O)[nH]1
InChIInChI=1S/C12H17N5O3/c13-12-15-9-6(2-14-10(9)11(20)16-12)3-17-7(4-18)1-8(17)5-19/h2,7-8,14,18-19H,1,3-5H2,(H3,13,15,16,20)/t7-,8+
InChIKeyOFIPTXTVMVHQRD-OCAPTIKFSA-N
MW279.30 g/mol
LogP-1.24
Rot. Bonds4

About 2-amino-7-[[(2S,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

2-amino-7-[[(2S,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135875978) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-amino-7-[[(2S,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-7-[[(2S,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135875978
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name2-amino-7-[[(2S,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESNc1nc2c(CN3[C@H](CO)C[C@@H]3CO)c[nH]c2c(=O)[nH]1
InChIInChI=1S/C12H17N5O3/c13-12-15-9-6(2-14-10(9)11(20)16-12)3-17-7(4-18)1-8(17)5-19/h2,7-8,14,18-19H,1,3-5H2,(H3,13,15,16,20)/t7-,8+
InChIKeyOFIPTXTVMVHQRD-OCAPTIKFSA-N
XLogP-1.24
TPSA131.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-1.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-7-[[3-hydroxy-2-(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135875970
7-[[(2S,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135783312
7-(2-adamantylmethyl)-2-amino-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135552939
2-amino-7-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135541915
2-amino-7-[(3-methylcyclohexyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135621414
2-amino-7-[(4-iodophenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135500041
2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135546509
2-amino-7-[(3,4-dichlorophenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135412825
2-amino-7-(furan-2-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135457912
2-amino-7-[(4-methoxyphenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135519058
2-amino-7-[(4-propan-2-ylphenyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135536690
2-amino-7-[(2,4,5,6-tetradeuterio-3-pyridinyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135536638

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[[(2S,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-amino-7-[[(2S,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135875978) is 2-amino-7-[[(2S,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-7-[[(2S,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-7-[[(2S,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is Nc1nc2c(CN3[C@H](CO)C[C@@H]3CO)c[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-amino-7-[[(2S,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is OFIPTXTVMVHQRD-OCAPTIKFSA-N. The full InChI is InChI=1S/C12H17N5O3/c13-12-15-9-6(2-14-10(9)11(20)16-12)3-17-7(4-18)1-8(17)5-19/h2,7-8,14,18-19H,1,3-5H2,(H3,13,15,16,20)/t7-,8+.
What are the key properties of 2-amino-7-[[(2S,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
2-amino-7-[[(2S,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 279.30 g/mol, XLogP of -1.24, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[[(2S,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135875978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).