6-[[(2R,3S,4R,5R)-5-[6-amino-8-(hydroxymethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C21H27N7O11 — CID 101244962

IUPAC6-[[(2R,3S,4R,5R)-5-[6-amino-8-(hydroxymethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESNc1ncnc2c1nc(CO)n2[C@@H]1O[C@H](COCc2cc(=O)[nH]c(=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H27N7O11/c22-17-12-18(24-6-23-17)28(10(3-30)25-12)20-16(35)14(33)9(39-20)5-37-4-7-1-11(31)26-21(36)27(7)19-15(34)13(32)8(2-29)38-19/h1,6,8-9,13-16,19-20,29-30,32-35H,2-5H2,(H2,22,23,24)(H,26,31,36)/t8-,9-,13-,14-,15-,16-,19-,20-/m1/s1
InChIKeyCQJINYCBUSUTLG-UFEARPIISA-N
MW553.49 g/mol
LogP-4.80
Rot. Bonds8

About 6-[[(2R,3S,4R,5R)-5-[6-amino-8-(hydroxymethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

6-[[(2R,3S,4R,5R)-5-[6-amino-8-(hydroxymethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 101244962) has the molecular formula C21H27N7O11 and a molecular weight of 553.49 g/mol. Its IUPAC name is 6-[[(2R,3S,4R,5R)-5-[6-amino-8-(hydroxymethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[(2R,3S,4R,5R)-5-[6-amino-8-(hydroxymethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID101244962
Molecular FormulaC21H27N7O11
Molecular Weight553.49 g/mol
Exact Mass553.18
IUPAC Name6-[[(2R,3S,4R,5R)-5-[6-amino-8-(hydroxymethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESNc1ncnc2c1nc(CO)n2[C@@H]1O[C@H](COCc2cc(=O)[nH]c(=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H27N7O11/c22-17-12-18(24-6-23-17)28(10(3-30)25-12)20-16(35)14(33)9(39-20)5-37-4-7-1-11(31)26-21(36)27(7)19-15(34)13(32)8(2-29)38-19/h1,6,8-9,13-16,19-20,29-30,32-35H,2-5H2,(H2,22,23,24)(H,26,31,36)/t8-,9-,13-,14-,15-,16-,19-,20-/m1/s1
InChIKeyCQJINYCBUSUTLG-UFEARPIISA-N
XLogP-4.80
TPSA273.55 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500553.49
LogP ≤ 5-4.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Analyze 6-[[(2R,3S,4R,5R)-5-[6-amino-8-(hydroxymethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(3aR,4R,6R,6aR)-6-[[[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-8-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(hydroxymethyl)pyrimidine-2,4-dione
CID 102052213
(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681
6-(2-aminopropyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66721844
methyl 6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-8-carboxylate
CID 70580539
(2S,3S,4R,5S)-2-(6-amino-8-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 43811134
(2R,3R,4S,5R)-2-(6-amino-8-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14702123
2-(6-amino-8-prop-2-enoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 155887026
(2R,3R,4S,5R)-2-(6-amino-8-cyclopentylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54375008
(2R,3S,5R)-2-[6-amino-8-[3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 91758388
(2R,3R,4S,5R)-2-[6-amino-8-[chloro(difluoro)methyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 139600941
(2R,3R,4S,5R)-2-[6-amino-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118
(2R,3R,4S,5R)-2-[6-amino-8-(2-aminoethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 15217086

Frequently Asked Questions

What is the IUPAC name of 6-[[(2R,3S,4R,5R)-5-[6-amino-8-(hydroxymethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 6-[[(2R,3S,4R,5R)-5-[6-amino-8-(hydroxymethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 101244962) is 6-[[(2R,3S,4R,5R)-5-[6-amino-8-(hydroxymethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[(2R,3S,4R,5R)-5-[6-amino-8-(hydroxymethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 6-[[(2R,3S,4R,5R)-5-[6-amino-8-(hydroxymethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is Nc1ncnc2c1nc(CO)n2[C@@H]1O[C@H](COCc2cc(=O)[nH]c(=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O.
What is the InChIKey of 6-[[(2R,3S,4R,5R)-5-[6-amino-8-(hydroxymethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is CQJINYCBUSUTLG-UFEARPIISA-N. The full InChI is InChI=1S/C21H27N7O11/c22-17-12-18(24-6-23-17)28(10(3-30)25-12)20-16(35)14(33)9(39-20)5-37-4-7-1-11(31)26-21(36)27(7)19-15(34)13(32)8(2-29)38-19/h1,6,8-9,13-16,19-20,29-30,32-35H,2-5H2,(H2,22,23,24)(H,26,31,36)/t8-,9-,13-,14-,15-,16-,19-,20-/m1/s1.
What are the key properties of 6-[[(2R,3S,4R,5R)-5-[6-amino-8-(hydroxymethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
6-[[(2R,3S,4R,5R)-5-[6-amino-8-(hydroxymethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 553.49 g/mol, XLogP of -4.80, 8 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R,3S,4R,5R)-5-[6-amino-8-(hydroxymethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 101244962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).