1-[9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-3-tert-butyl-1-methylurea

C16H23N6O7P — CID 171378621

IUPAC1-[9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-3-tert-butyl-1-methylurea
SMILESCN(C(=O)NC(C)(C)C)c1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O
InChIInChI=1S/C16H23N6O7P/c1-16(2,3)20-15(24)21(4)12-9-13(18-6-17-12)22(7-19-9)14-10(23)11-8(28-14)5-27-30(25,26)29-11/h6-8,10-11,14,23H,5H2,1-4H3,(H,20,24)(H,25,26)/t8-,10-,11-,14-/m1/s1
InChIKeyITFFQLHIVOEICK-IDTAVKCVSA-N
MW442.37 g/mol
LogP0.54
Rot. Bonds2

About 1-[9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-3-tert-butyl-1-methylurea

1-[9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-3-tert-butyl-1-methylurea (PubChem CID 171378621) has the molecular formula C16H23N6O7P and a molecular weight of 442.37 g/mol. Its IUPAC name is 1-[9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-3-tert-butyl-1-methylurea.

Molecular Properties

Compound Name1-[9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-3-tert-butyl-1-methylurea
PubChem CID171378621
Molecular FormulaC16H23N6O7P
Molecular Weight442.37 g/mol
Exact Mass442.14
IUPAC Name1-[9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-3-tert-butyl-1-methylurea
SMILESCN(C(=O)NC(C)(C)C)c1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O
InChIInChI=1S/C16H23N6O7P/c1-16(2,3)20-15(24)21(4)12-9-13(18-6-17-12)22(7-19-9)14-10(23)11-8(28-14)5-27-30(25,26)29-11/h6-8,10-11,14,23H,5H2,1-4H3,(H,20,24)(H,25,26)/t8-,10-,11-,14-/m1/s1
InChIKeyITFFQLHIVOEICK-IDTAVKCVSA-N
XLogP0.54
TPSA161.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.37
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-3-tert-butyl-1-methylurea with MolForge

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Related Compounds

(4aS,6R,7aR)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 59909322
calcium;(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;hydride;phosphane
CID 173089235
(4aR,6R,7R,7aS)-6-[6-amino-2-(dimethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 91666332
(1S,6R,8R,9R,10S,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
CID 163847690
(1R,6S,8S,9S,10R,15S,17S,18S)-8,17-bis(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-ol
CID 157196811
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-(2,3,4,5-13C4)furano[3,2-d](4,5,6-13C3)[1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one
CID 171381580
2-amino-9-[17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 138107821
2-amino-9-[(6R,8R,9S,15R,17R,18S)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 136969326
(6R,7R)-6-(6-benzylsulfanylpurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 3010373
(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-3-hydroxy-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
CID 160748122
7-(6-aminopurin-9-yl)-11-hydroxy-16-[6-(methylamino)purin-9-yl]-11-oxo-2,6,10,12,15-pentaoxa-11λ5-phosphatricyclo[12.3.0.05,9]heptadecane-8,17-diol
CID 138746854
8-(6-aminopurin-9-yl)-17-(benzimidazol-1-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
CID 146352154

Frequently Asked Questions

What is the IUPAC name of 1-[9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-3-tert-butyl-1-methylurea?
The IUPAC name of 1-[9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-3-tert-butyl-1-methylurea (CID 171378621) is 1-[9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-3-tert-butyl-1-methylurea.
What is the SMILES notation for 1-[9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-3-tert-butyl-1-methylurea?
The canonical SMILES for 1-[9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-3-tert-butyl-1-methylurea is CN(C(=O)NC(C)(C)C)c1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O.
What is the InChIKey of 1-[9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-3-tert-butyl-1-methylurea?
The InChIKey is ITFFQLHIVOEICK-IDTAVKCVSA-N. The full InChI is InChI=1S/C16H23N6O7P/c1-16(2,3)20-15(24)21(4)12-9-13(18-6-17-12)22(7-19-9)14-10(23)11-8(28-14)5-27-30(25,26)29-11/h6-8,10-11,14,23H,5H2,1-4H3,(H,20,24)(H,25,26)/t8-,10-,11-,14-/m1/s1.
What are the key properties of 1-[9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-3-tert-butyl-1-methylurea?
1-[9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-3-tert-butyl-1-methylurea has a molecular weight of 442.37 g/mol, XLogP of 0.54, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-3-tert-butyl-1-methylurea is sourced from PubChem (CID 171378621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).