N'-[9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide

C16H21N6O6PS — CID 159891590

IUPACN'-[9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
SMILESC=CCOP1(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N=CN(C)C)nc43)C(O)C2O1
InChIInChI=1S/C16H21N6O6PS/c1-4-5-25-29(30)26-6-9-12(28-29)11(23)15(27-9)22-8-17-10-13(22)19-16(20-14(10)24)18-7-21(2)3/h4,7-9,11-12,15,23H,1,5-6H2,2-3H3,(H,19,20,24)/t9-,11?,12?,15-,29?/m1/s1
InChIKeyTZVJOPUDHIEOFJ-JJIVLTRJSA-N
MW456.42 g/mol
LogP0.44
Rot. Bonds6

About N'-[9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide

N'-[9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 159891590) has the molecular formula C16H21N6O6PS and a molecular weight of 456.42 g/mol. Its IUPAC name is N'-[9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
PubChem CID159891590
Molecular FormulaC16H21N6O6PS
Molecular Weight456.42 g/mol
Exact Mass456.10
IUPAC NameN'-[9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
SMILESC=CCOP1(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N=CN(C)C)nc43)C(O)C2O1
InChIInChI=1S/C16H21N6O6PS/c1-4-5-25-29(30)26-6-9-12(28-29)11(23)15(27-9)22-8-17-10-13(22)19-16(20-14(10)24)18-7-21(2)3/h4,7-9,11-12,15,23H,1,5-6H2,2-3H3,(H,19,20,24)/t9-,11?,12?,15-,29?/m1/s1
InChIKeyTZVJOPUDHIEOFJ-JJIVLTRJSA-N
XLogP0.44
TPSA136.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.42
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N'-[9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide with MolForge

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Related Compounds

9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one
CID 137108859
2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-[2-(ethylideneamino)-6-oxo-1H-purin-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 136654150
2-amino-9-[(6R,8R,9S,15R,17R,18S)-17-[2-(ethylideneamino)-6-oxo-1H-purin-9-yl]-9,18-dihydroxy-3,12-dioxido-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 136628093
N'-[9-[(4aR,6R,7aS)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 136652187
N'-[9-[(6aR,8R,9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-trimethylsilyloxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 135490524
N'-[9-[(1R,2R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 177475899
2-amino-9-[17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,18-trihydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 139295100
N'-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 177465625
2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-dihydroxy-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 153426188
2-amino-9-[(6R,8R,9S,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-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 136503951
2-amino-9-[(6R,18R)-17-(2-amino-6-oxo-1H-purin-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 137295286
2-amino-9-[(1S,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-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 174009991

Frequently Asked Questions

What is the IUPAC name of N'-[9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide (CID 159891590) is N'-[9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide is C=CCOP1(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N=CN(C)C)nc43)C(O)C2O1.
What is the InChIKey of N'-[9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is TZVJOPUDHIEOFJ-JJIVLTRJSA-N. The full InChI is InChI=1S/C16H21N6O6PS/c1-4-5-25-29(30)26-6-9-12(28-29)11(23)15(27-9)22-8-17-10-13(22)19-16(20-14(10)24)18-7-21(2)3/h4,7-9,11-12,15,23H,1,5-6H2,2-3H3,(H,19,20,24)/t9-,11?,12?,15-,29?/m1/s1.
What are the key properties of N'-[9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?
N'-[9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 456.42 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 159891590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).