(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-ethenyloxolan-3-ol

C12H16N5O5PS — CID 174013661

IUPAC(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-ethenyloxolan-3-ol
SMILESC=C[C@H]1[C@H](O)[C@@H](COP(O)(O)=S)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C12H16N5O5PS/c1-2-6-9(18)7(3-21-23(19,20)24)22-12(6)17-5-16-8-10(13)14-4-15-11(8)17/h2,4-7,9,12,18H,1,3H2,(H2,13,14,15)(H2,19,20,24)/t6-,7+,9-,12+/m0/s1
InChIKeyFCGDJUWPYFPSKC-VDTLEJJOSA-N
MW373.33 g/mol
LogP-0.31
Rot. Bonds5

About (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-ethenyloxolan-3-ol

(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-ethenyloxolan-3-ol (PubChem CID 174013661) has the molecular formula C12H16N5O5PS and a molecular weight of 373.33 g/mol. Its IUPAC name is (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-ethenyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-ethenyloxolan-3-ol
PubChem CID174013661
Molecular FormulaC12H16N5O5PS
Molecular Weight373.33 g/mol
Exact Mass373.06
IUPAC Name(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-ethenyloxolan-3-ol
SMILESC=C[C@H]1[C@H](O)[C@@H](COP(O)(O)=S)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C12H16N5O5PS/c1-2-6-9(18)7(3-21-23(19,20)24)22-12(6)17-5-16-8-10(13)14-4-15-11(8)17/h2,4-7,9,12,18H,1,3H2,(H2,13,14,15)(H2,19,20,24)/t6-,7+,9-,12+/m0/s1
InChIKeyFCGDJUWPYFPSKC-VDTLEJJOSA-N
XLogP-0.31
TPSA148.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-fluorooxolan-3-ol
CID 166086619
(2R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(sulfanyl)phosphinothioyl]oxymethyl]oxolane-3,4-diol
CID 131704226
(2R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol
CID 59187680
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
CID 176612749
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 122551605
(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
CID 59863553
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
CID 131877550
CID 131877550
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
CID 155062621
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol
CID 50899577
2-(6-aminopurin-9-yl)-5-[[[2-(6-aminopurin-9-yl)-5-[[[2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol
CID 59637487
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-dihydroxyphosphinothioyloxypropoxy]-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol
CID 102243809

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-ethenyloxolan-3-ol?
The IUPAC name of (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-ethenyloxolan-3-ol (CID 174013661) is (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-ethenyloxolan-3-ol.
What is the SMILES notation for (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-ethenyloxolan-3-ol?
The canonical SMILES for (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-ethenyloxolan-3-ol is C=C[C@H]1[C@H](O)[C@@H](COP(O)(O)=S)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-ethenyloxolan-3-ol?
The InChIKey is FCGDJUWPYFPSKC-VDTLEJJOSA-N. The full InChI is InChI=1S/C12H16N5O5PS/c1-2-6-9(18)7(3-21-23(19,20)24)22-12(6)17-5-16-8-10(13)14-4-15-11(8)17/h2,4-7,9,12,18H,1,3H2,(H2,13,14,15)(H2,19,20,24)/t6-,7+,9-,12+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-ethenyloxolan-3-ol?
(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-ethenyloxolan-3-ol has a molecular weight of 373.33 g/mol, XLogP of -0.31, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-ethenyloxolan-3-ol is sourced from PubChem (CID 174013661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).