6-(4-amino-6-carboxy-3-hydroxyoxan-2-yl)oxy-2-(4-amino-2-oxopyrimidin-1-yl)-7-(carbamoylamino)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid

C19H26N6O12 — CID 162869135

IUPAC6-(4-amino-6-carboxy-3-hydroxyoxan-2-yl)oxy-2-(4-amino-2-oxopyrimidin-1-yl)-7-(carbamoylamino)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid
SMILESNC(=O)NC1C(OC2OC(C(=O)O)CC(N)C2O)C(C(=O)O)OC2C(O)C(n3ccc(N)nc3=O)OC12
InChIInChI=1S/C19H26N6O12/c20-4-3-5(15(28)29)34-17(8(4)26)37-11-7(24-18(22)32)10-12(35-13(11)16(30)31)9(27)14(36-10)25-2-1-6(21)23-19(25)33/h1-2,4-5,7-14,17,26-27H,3,20H2,(H,28,29)(H,30,31)(H2,21,23,33)(H3,22,24,32)
InChIKeyVYWQXSLVJADWLT-UHFFFAOYSA-N
MW530.45 g/mol
LogP-4.75
Rot. Bonds6

About 6-(4-amino-6-carboxy-3-hydroxyoxan-2-yl)oxy-2-(4-amino-2-oxopyrimidin-1-yl)-7-(carbamoylamino)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid

6-(4-amino-6-carboxy-3-hydroxyoxan-2-yl)oxy-2-(4-amino-2-oxopyrimidin-1-yl)-7-(carbamoylamino)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid (PubChem CID 162869135) has the molecular formula C19H26N6O12 and a molecular weight of 530.45 g/mol. Its IUPAC name is 6-(4-amino-6-carboxy-3-hydroxyoxan-2-yl)oxy-2-(4-amino-2-oxopyrimidin-1-yl)-7-(carbamoylamino)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid.

Molecular Properties

Compound Name6-(4-amino-6-carboxy-3-hydroxyoxan-2-yl)oxy-2-(4-amino-2-oxopyrimidin-1-yl)-7-(carbamoylamino)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid
PubChem CID162869135
Molecular FormulaC19H26N6O12
Molecular Weight530.45 g/mol
Exact Mass530.16
IUPAC Name6-(4-amino-6-carboxy-3-hydroxyoxan-2-yl)oxy-2-(4-amino-2-oxopyrimidin-1-yl)-7-(carbamoylamino)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid
SMILESNC(=O)NC1C(OC2OC(C(=O)O)CC(N)C2O)C(C(=O)O)OC2C(O)C(n3ccc(N)nc3=O)OC12
InChIInChI=1S/C19H26N6O12/c20-4-3-5(15(28)29)34-17(8(4)26)37-11-7(24-18(22)32)10-12(35-13(11)16(30)31)9(27)14(36-10)25-2-1-6(21)23-19(25)33/h1-2,4-5,7-14,17,26-27H,3,20H2,(H,28,29)(H,30,31)(H2,21,23,33)(H3,22,24,32)
InChIKeyVYWQXSLVJADWLT-UHFFFAOYSA-N
XLogP-4.75
TPSA294.03 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500530.45
LogP ≤ 5-4.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze 6-(4-amino-6-carboxy-3-hydroxyoxan-2-yl)oxy-2-(4-amino-2-oxopyrimidin-1-yl)-7-(carbamoylamino)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid with MolForge

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Related Compounds

(2S,3S,5R)-5-(4-amino-2-oxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid
CID 169435689
1-[(2R,3R,4S,5S)-5-acetyl-3,4-dihydroxyoxolan-2-yl]-4-aminopyrimidin-2-one
CID 91488431
(2S,3S,4S,5R,6S)-6-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-2-carboxylate
CID 121225533
N-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]acetamide
CID 175676585
4-amino-1-[(3R,4S,5R)-4-hydroperoxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 168918898
3-[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1-methyl-1-nitrosourea
CID 5096785
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-3,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10848727
3-amino-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid
CID 3083736
4-amino-1-[(2R,3S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71209795

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-6-carboxy-3-hydroxyoxan-2-yl)oxy-2-(4-amino-2-oxopyrimidin-1-yl)-7-(carbamoylamino)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid?
The IUPAC name of 6-(4-amino-6-carboxy-3-hydroxyoxan-2-yl)oxy-2-(4-amino-2-oxopyrimidin-1-yl)-7-(carbamoylamino)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid (CID 162869135) is 6-(4-amino-6-carboxy-3-hydroxyoxan-2-yl)oxy-2-(4-amino-2-oxopyrimidin-1-yl)-7-(carbamoylamino)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid.
What is the SMILES notation for 6-(4-amino-6-carboxy-3-hydroxyoxan-2-yl)oxy-2-(4-amino-2-oxopyrimidin-1-yl)-7-(carbamoylamino)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid?
The canonical SMILES for 6-(4-amino-6-carboxy-3-hydroxyoxan-2-yl)oxy-2-(4-amino-2-oxopyrimidin-1-yl)-7-(carbamoylamino)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid is NC(=O)NC1C(OC2OC(C(=O)O)CC(N)C2O)C(C(=O)O)OC2C(O)C(n3ccc(N)nc3=O)OC12.
What is the InChIKey of 6-(4-amino-6-carboxy-3-hydroxyoxan-2-yl)oxy-2-(4-amino-2-oxopyrimidin-1-yl)-7-(carbamoylamino)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid?
The InChIKey is VYWQXSLVJADWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O12/c20-4-3-5(15(28)29)34-17(8(4)26)37-11-7(24-18(22)32)10-12(35-13(11)16(30)31)9(27)14(36-10)25-2-1-6(21)23-19(25)33/h1-2,4-5,7-14,17,26-27H,3,20H2,(H,28,29)(H,30,31)(H2,21,23,33)(H3,22,24,32).
What are the key properties of 6-(4-amino-6-carboxy-3-hydroxyoxan-2-yl)oxy-2-(4-amino-2-oxopyrimidin-1-yl)-7-(carbamoylamino)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid?
6-(4-amino-6-carboxy-3-hydroxyoxan-2-yl)oxy-2-(4-amino-2-oxopyrimidin-1-yl)-7-(carbamoylamino)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid has a molecular weight of 530.45 g/mol, XLogP of -4.75, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-6-carboxy-3-hydroxyoxan-2-yl)oxy-2-(4-amino-2-oxopyrimidin-1-yl)-7-(carbamoylamino)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid is sourced from PubChem (CID 162869135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).