4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methylpteridin-2-one

C12H15N5O5 — CID 70149249

IUPAC4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methylpteridin-2-one
SMILESCc1cnc2c(N)nc(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C12H15N5O5/c1-4-2-14-6-9(13)16-12(21)17(10(6)15-4)11-8(20)7(19)5(3-18)22-11/h2,5,7-8,11,18-20H,3H2,1H3,(H2,13,16,21)/t5-,7-,8-,11-/m1/s1
InChIKeyYWQGTHPYOUXHBE-IOSLPCCCSA-N
MW309.28 g/mol
LogP-2.31
Rot. Bonds2

About 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methylpteridin-2-one

4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methylpteridin-2-one (PubChem CID 70149249) has the molecular formula C12H15N5O5 and a molecular weight of 309.28 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methylpteridin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methylpteridin-2-one
PubChem CID70149249
Molecular FormulaC12H15N5O5
Molecular Weight309.28 g/mol
Exact Mass309.11
IUPAC Name4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methylpteridin-2-one
SMILESCc1cnc2c(N)nc(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C12H15N5O5/c1-4-2-14-6-9(13)16-12(21)17(10(6)15-4)11-8(20)7(19)5(3-18)22-11/h2,5,7-8,11,18-20H,3H2,1H3,(H2,13,16,21)/t5-,7-,8-,11-/m1/s1
InChIKeyYWQGTHPYOUXHBE-IOSLPCCCSA-N
XLogP-2.31
TPSA156.61 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 5-2.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methylpteridin-2-one with MolForge

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Related Compounds

2-amino-8-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpteridine-4,7-dione
CID 102404057
4,6-diamino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71410161
4,6-diamino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 176652801
(2R,3R,4S,5R)-2-(6-amino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
CID 172852038
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;phosphoric acid
CID 71239319
(2R,5R)-2-(6-amino-2-ethynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 89259724
8-amino-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 162785253
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;trihydroxy(sulfanylidene)-λ5-phosphane
CID 121380323
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-hydrazinyl-1H-purin-6-one
CID 135488830

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methylpteridin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methylpteridin-2-one (CID 70149249) is 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methylpteridin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methylpteridin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methylpteridin-2-one is Cc1cnc2c(N)nc(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methylpteridin-2-one?
The InChIKey is YWQGTHPYOUXHBE-IOSLPCCCSA-N. The full InChI is InChI=1S/C12H15N5O5/c1-4-2-14-6-9(13)16-12(21)17(10(6)15-4)11-8(20)7(19)5(3-18)22-11/h2,5,7-8,11,18-20H,3H2,1H3,(H2,13,16,21)/t5-,7-,8-,11-/m1/s1.
What are the key properties of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methylpteridin-2-one?
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methylpteridin-2-one has a molecular weight of 309.28 g/mol, XLogP of -2.31, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methylpteridin-2-one is sourced from PubChem (CID 70149249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).